N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide

C50H33F2N7O2S2 — CID 154009535

IUPACN-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Nc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccc(F)cc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccc(F)cc2s1
InChIInChI=1S/C50H33F2N7O2S2/c1-27-13-9-11-19-33(27)47(60)58-45-41(49-53-35-23-21-31(51)25-37(35)62-49)39(29-15-5-3-6-16-29)43(56-45)55-44-40(30-17-7-4-8-18-30)42(50-54-36-24-22-32(52)26-38(36)63-50)46(57-44)59-48(61)34-20-12-10-14-28(34)2/h3-26,56H,1-2H3,(H,58,60)(H,55,57,59,61)
InChIKeyBNGOFERHBSGEHL-UHFFFAOYSA-N
MW865.99 g/mol
LogP12.20
Rot. Bonds8

About N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide

N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 154009535) has the molecular formula C50H33F2N7O2S2 and a molecular weight of 865.99 g/mol. Its IUPAC name is N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
PubChem CID154009535
Molecular FormulaC50H33F2N7O2S2
Molecular Weight865.99 g/mol
Exact Mass865.21
IUPAC NameN-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Nc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccc(F)cc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccc(F)cc2s1
InChIInChI=1S/C50H33F2N7O2S2/c1-27-13-9-11-19-33(27)47(60)58-45-41(49-53-35-23-21-31(51)25-37(35)62-49)39(29-15-5-3-6-16-29)43(56-45)55-44-40(30-17-7-4-8-18-30)42(50-54-36-24-22-32(52)26-38(36)63-50)46(57-44)59-48(61)34-20-12-10-14-28(34)2/h3-26,56H,1-2H3,(H,58,60)(H,55,57,59,61)
InChIKeyBNGOFERHBSGEHL-UHFFFAOYSA-N
XLogP12.20
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.99
LogP ≤ 512.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (CID 154009535) is N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=NC(=Nc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccc(F)cc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?
The InChIKey is BNGOFERHBSGEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33F2N7O2S2/c1-27-13-9-11-19-33(27)47(60)58-45-41(49-53-35-23-21-31(51)25-37(35)62-49)39(29-15-5-3-6-16-29)43(56-45)55-44-40(30-17-7-4-8-18-30)42(50-54-36-24-22-32(52)26-38(36)63-50)46(57-44)59-48(61)34-20-12-10-14-28(34)2/h3-26,56H,1-2H3,(H,58,60)(H,55,57,59,61).
What are the key properties of N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?
N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 865.99 g/mol, XLogP of 12.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-5-[[4-(6-fluoro-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 154009535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).