acetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc

C50H32Br2N7O4S2Zn- — CID 161099678

IUPACacetic acid;N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(4-bromobenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc
SMILESCC(=O)O.O=C(NC1=NC(=Nc2[n-]c(NC(=O)c3ccc(Br)cc3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1ccc(Br)cc1.[Zn]
InChIInChI=1S/C48H29Br2N7O2S2.C2H4O2.Zn/c49-31-23-19-29(20-24-31)45(58)56-43-39(47-51-33-15-7-9-17-35(33)60-47)37(27-11-3-1-4-12-27)41(54-43)53-42-38(28-13-5-2-6-14-28)40(48-52-34-16-8-10-18-36(34)61-48)44(55-42)57-46(59)30-21-25-32(50)26-22-30;1-2(3)4;/h1-26H,(H3,51,52,53,54,55,56,57,58,59);1H3,(H,3,4);/p-1
InChIKeyFYTIXQRBWWILSE-UHFFFAOYSA-M
MW1084.18 g/mol
LogP12.55
Rot. Bonds8

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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc (PubChem CID 161099678) has the molecular formula C50H32Br2N7O4S2Zn- and a molecular weight of 1084.18 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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc
PubChem CID161099678
Molecular FormulaC50H32Br2N7O4S2Zn-
Molecular Weight1084.18 g/mol
Exact Mass1079.96
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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc
SMILESCC(=O)O.O=C(NC1=NC(=Nc2[n-]c(NC(=O)c3ccc(Br)cc3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1ccc(Br)cc1.[Zn]
InChIInChI=1S/C48H29Br2N7O2S2.C2H4O2.Zn/c49-31-23-19-29(20-24-31)45(58)56-43-39(47-51-33-15-7-9-17-35(33)60-47)37(27-11-3-1-4-12-27)41(54-43)53-42-38(28-13-5-2-6-14-28)40(48-52-34-16-8-10-18-36(34)61-48)44(55-42)57-46(59)30-21-25-32(50)26-22-30;1-2(3)4;/h1-26H,(H3,51,52,53,54,55,56,57,58,59);1H3,(H,3,4);/p-1
InChIKeyFYTIXQRBWWILSE-UHFFFAOYSA-M
XLogP12.55
TPSA160.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.18
LogP ≤ 512.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc (CID 161099678) 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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc is CC(=O)O.O=C(NC1=NC(=Nc2[n-]c(NC(=O)c3ccc(Br)cc3)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1)c1ccc(Br)cc1.[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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc?
The InChIKey is FYTIXQRBWWILSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H29Br2N7O2S2.C2H4O2.Zn/c49-31-23-19-29(20-24-31)45(58)56-43-39(47-51-33-15-7-9-17-35(33)60-47)37(27-11-3-1-4-12-27)41(54-43)53-42-38(28-13-5-2-6-14-28)40(48-52-34-16-8-10-18-36(34)61-48)44(55-42)57-46(59)30-21-25-32(50)26-22-30;1-2(3)4;/h1-26H,(H3,51,52,53,54,55,56,57,58,59);1H3,(H,3,4);/p-1.
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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc has a molecular weight of 1084.18 g/mol, XLogP of 12.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]amino]-4-phenylpyrrol-1-id-2-yl]-4-bromobenzamide;zinc is sourced from PubChem (CID 161099678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).