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

C52H39N7O3S2 — CID 157281057

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

N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 157281057) has the molecular formula C52H39N7O3S2 and a molecular weight of 874.06 g/mol. Its IUPAC name is N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
• PubChem CID: 157281057
• Molecular Formula: C52H39N7O3S2
• Molecular Weight: 874.06 g/mol
• Exact Mass: 873.26
• IUPAC Name: N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
• SMILES: COc1ccc2sc(C3=C(c4ccccc4)C(=Nc4[nH]c(NC(=O)c5ccccc5C)c(-c5nc6cc(C)ccc6s5)c4-c4ccccc4)N=C3NC(=O)c3ccccc3C)nc2c1
• InChI: InChI=1S/C52H39N7O3S2/c1-29-23-25-39-37(27-29)53-51(63-39)43-41(32-17-7-5-8-18-32)45(56-47(43)58-49(60)35-21-13-11-15-30(35)2)55-46-42(33-19-9-6-10-20-33)44(52-54-38-28-34(62-4)24-26-40(38)64-52)48(57-46)59-50(61)36-22-14-12-16-31(36)3/h5-28,56H,1-4H3,(H,58,60)(H,55,57,59,61)
• InChIKey: HPQYLJHTINWBJW-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 133.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.06
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?

The IUPAC name of N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (CID 157281057) is N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is COc1ccc2sc(C3=C(c4ccccc4)C(=Nc4[nH]c(NC(=O)c5ccccc5C)c(-c5nc6cc(C)ccc6s5)c4-c4ccccc4)N=C3NC(=O)c3ccccc3C)nc2c1.

What is the InChIKey of N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?

The InChIKey is HPQYLJHTINWBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N7O3S2/c1-29-23-25-39-37(27-29)53-51(63-39)43-41(32-17-7-5-8-18-32)45(56-47(43)58-49(60)35-21-13-11-15-30(35)2)55-46-42(33-19-9-6-10-20-33)44(52-54-38-28-34(62-4)24-26-40(38)64-52)48(57-46)59-50(61)36-22-14-12-16-31(36)3/h5-28,56H,1-4H3,(H,58,60)(H,55,57,59,61).

What are the key properties of N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide?

N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 874.06 g/mol, XLogP of 12.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(5-methoxy-1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]amino]-3-(5-methyl-1,3-benzothiazol-2-yl)-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 157281057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).