acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc

C214H144Br2N26O16S8Zn4-4 — CID 158637489

IUPACacetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C(/C=C/c1ccccc1)NC1=NC(=Cc2[n-]c(NC(=O)/C=C/c3ccccc3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.O=C(NC1=NC(=Cc2[n-]c(NC(=O)c3ccc(Br)cc3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1ccc(Br)cc1.O=C(NC1=NC(=Cc2[n-]c(NC(=O)c3cccc4ccccc34)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1cccc2ccccc12.O=C(NC1=NC(=Cc2[n-]c(NC(=O)c3ccccn3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1ccccn1.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/C57H36N6O2S2.C53H36N6O2S2.C49H30Br2N6O2S2.C47H30N8O2S2.4C2H4O2.4Zn/c64-54(40-27-15-23-34-17-7-9-25-38(34)40)62-52-50(56-60-42-29-11-13-31-46(42)66-56)48(36-19-3-1-4-20-36)44(58-52)33-45-49(37-21-5-2-6-22-37)51(57-61-43-30-12-14-32-47(43)67-57)53(59-45)63-55(65)41-28-16-24-35-18-8-10-26-39(35)41;60-44(31-29-34-17-5-1-6-18-34)58-50-48(52-56-38-25-13-15-27-42(38)62-52)46(36-21-9-3-10-22-36)40(54-50)33-41-47(37-23-11-4-12-24-37)49(53-57-39-26-14-16-28-43(39)63-53)51(55-41)59-45(61)32-30-35-19-7-2-8-20-35;50-32-23-19-30(20-24-32)46(58)56-44-42(48-54-34-15-7-9-17-38(34)60-48)40(28-11-3-1-4-12-28)36(52-44)27-37-41(29-13-5-2-6-14-29)43(49-55-35-16-8-10-18-39(35)61-49)45(53-37)57-47(59)31-21-25-33(51)26-22-31;56-44(32-21-11-13-25-48-32)54-42-40(46-52-30-19-7-9-23-36(30)58-46)38(28-15-3-1-4-16-28)34(50-42)27-35-39(29-17-5-2-6-18-29)41(47-53-31-20-8-10-24-37(31)59-47)43(51-35)55-45(57)33-22-12-14-26-49-33;4*1-2(3)4;;;;/h1-33H,(H3,58,59,60,61,62,63,64,65);1-33H,(H3,54,55,56,57,58,59,60,61);1-27H,(H3,52,53,54,55,56,57,58,59);1-27H,(H3,48,49,50,51,52,53,54,55,56,57);4*1H3,(H,3,4);;;;/p-4/b;31-29+,32-30+;;;;;;;;;;
InChIKeyPWYBPMLFLBMQMY-MHYCSGMGSA-J
MW4013.58 g/mol
LogP48.75
Rot. Bonds34

About acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc

acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc (PubChem CID 158637489) has the molecular formula C214H144Br2N26O16S8Zn4-4 and a molecular weight of 4013.58 g/mol. Its IUPAC name is acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc.

Molecular Properties

Compound Nameacetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc
PubChem CID158637489
Molecular FormulaC214H144Br2N26O16S8Zn4-4
Molecular Weight4013.58 g/mol
Exact Mass4002.46
IUPAC Nameacetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C(/C=C/c1ccccc1)NC1=NC(=Cc2[n-]c(NC(=O)/C=C/c3ccccc3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.O=C(NC1=NC(=Cc2[n-]c(NC(=O)c3ccc(Br)cc3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1ccc(Br)cc1.O=C(NC1=NC(=Cc2[n-]c(NC(=O)c3cccc4ccccc34)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1cccc2ccccc12.O=C(NC1=NC(=Cc2[n-]c(NC(=O)c3ccccn3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1ccccn1.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/C57H36N6O2S2.C53H36N6O2S2.C49H30Br2N6O2S2.C47H30N8O2S2.4C2H4O2.4Zn/c64-54(40-27-15-23-34-17-7-9-25-38(34)40)62-52-50(56-60-42-29-11-13-31-46(42)66-56)48(36-19-3-1-4-20-36)44(58-52)33-45-49(37-21-5-2-6-22-37)51(57-61-43-30-12-14-32-47(43)67-57)53(59-45)63-55(65)41-28-16-24-35-18-8-10-26-39(35)41;60-44(31-29-34-17-5-1-6-18-34)58-50-48(52-56-38-25-13-15-27-42(38)62-52)46(36-21-9-3-10-22-36)40(54-50)33-41-47(37-23-11-4-12-24-37)49(53-57-39-26-14-16-28-43(39)63-53)51(55-41)59-45(61)32-30-35-19-7-2-8-20-35;50-32-23-19-30(20-24-32)46(58)56-44-42(48-54-34-15-7-9-17-38(34)60-48)40(28-11-3-1-4-12-28)36(52-44)27-37-41(29-13-5-2-6-14-29)43(49-55-35-16-8-10-18-39(35)61-49)45(53-37)57-47(59)31-21-25-33(51)26-22-31;56-44(32-21-11-13-25-48-32)54-42-40(46-52-30-19-7-9-23-36(30)58-46)38(28-15-3-1-4-16-28)34(50-42)27-35-39(29-17-5-2-6-18-29)41(47-53-31-20-8-10-24-37(31)59-47)43(51-35)55-45(57)33-22-12-14-26-49-33;4*1-2(3)4;;;;/h1-33H,(H3,58,59,60,61,62,63,64,65);1-33H,(H3,54,55,56,57,58,59,60,61);1-27H,(H3,52,53,54,55,56,57,58,59);1-27H,(H3,48,49,50,51,52,53,54,55,56,57);4*1H3,(H,3,4);;;;/p-4/b;31-29+,32-30+;;;;;;;;;;
InChIKeyPWYBPMLFLBMQMY-MHYCSGMGSA-J
XLogP48.75
TPSA616.74 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms270
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004013.58
LogP ≤ 548.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc?
The IUPAC name of acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc (CID 158637489) is acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc.
What is the SMILES notation for acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc?
The canonical SMILES for acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C(/C=C/c1ccccc1)NC1=NC(=Cc2[n-]c(NC(=O)/C=C/c3ccccc3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.O=C(NC1=NC(=Cc2[n-]c(NC(=O)c3ccc(Br)cc3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1ccc(Br)cc1.O=C(NC1=NC(=Cc2[n-]c(NC(=O)c3cccc4ccccc34)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1cccc2ccccc12.O=C(NC1=NC(=Cc2[n-]c(NC(=O)c3ccccn3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1ccccn1.[Zn].[Zn].[Zn].[Zn].
What is the InChIKey of acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc?
The InChIKey is PWYBPMLFLBMQMY-MHYCSGMGSA-J. The full InChI is InChI=1S/C57H36N6O2S2.C53H36N6O2S2.C49H30Br2N6O2S2.C47H30N8O2S2.4C2H4O2.4Zn/c64-54(40-27-15-23-34-17-7-9-25-38(34)40)62-52-50(56-60-42-29-11-13-31-46(42)66-56)48(36-19-3-1-4-20-36)44(58-52)33-45-49(37-21-5-2-6-22-37)51(57-61-43-30-12-14-32-47(43)67-57)53(59-45)63-55(65)41-28-16-24-35-18-8-10-26-39(35)41;60-44(31-29-34-17-5-1-6-18-34)58-50-48(52-56-38-25-13-15-27-42(38)62-52)46(36-21-9-3-10-22-36)40(54-50)33-41-47(37-23-11-4-12-24-37)49(53-57-39-26-14-16-28-43(39)63-53)51(55-41)59-45(61)32-30-35-19-7-2-8-20-35;50-32-23-19-30(20-24-32)46(58)56-44-42(48-54-34-15-7-9-17-38(34)60-48)40(28-11-3-1-4-12-28)36(52-44)27-37-41(29-13-5-2-6-14-29)43(49-55-35-16-8-10-18-39(35)61-49)45(53-37)57-47(59)31-21-25-33(51)26-22-31;56-44(32-21-11-13-25-48-32)54-42-40(46-52-30-19-7-9-23-36(30)58-46)38(28-15-3-1-4-16-28)34(50-42)27-35-39(29-17-5-2-6-18-29)41(47-53-31-20-8-10-24-37(31)59-47)43(51-35)55-45(57)33-22-12-14-26-49-33;4*1-2(3)4;;;;/h1-33H,(H3,58,59,60,61,62,63,64,65);1-33H,(H3,54,55,56,57,58,59,60,61);1-27H,(H3,52,53,54,55,56,57,58,59);1-27H,(H3,48,49,50,51,52,53,54,55,56,57);4*1H3,(H,3,4);;;;/p-4/b;31-29+,32-30+;;;;;;;;;;.
What are the key properties of acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc?
acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc has a molecular weight of 4013.58 g/mol, XLogP of 48.75, 34 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(naphthalene-1-carbonylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]naphthalene-1-carboxamide;(E)-N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-3-phenylprop-2-enamide;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-phenyl-5-(pyridine-2-carbonylamino)pyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]pyridine-2-carboxamide;zinc is sourced from PubChem (CID 158637489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).