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

C51H36N6O2S2 — CID 123324948

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

N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 123324948) has the molecular formula C51H36N6O2S2 and a molecular weight of 829.02 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
• PubChem CID: 123324948
• Molecular Formula: C51H36N6O2S2
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.23
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1
• InChI: InChI=1S/C51H36N6O2S2/c1-30-17-9-11-23-34(30)48(58)56-46-44(50-54-36-25-13-15-27-40(36)60-50)42(32-19-5-3-6-20-32)38(52-46)29-39-43(33-21-7-4-8-22-33)45(51-55-37-26-14-16-28-41(37)61-51)47(53-39)57-49(59)35-24-12-10-18-31(35)2/h3-29,52H,1-2H3,(H,56,58)(H,53,57,59)
• InChIKey: WBVKMTOFFWJHPF-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 112.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.02
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide (CID 123324948) is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.

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

The InChIKey is WBVKMTOFFWJHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N6O2S2/c1-30-17-9-11-23-34(30)48(58)56-46-44(50-54-36-25-13-15-27-40(36)60-50)42(32-19-5-3-6-20-32)38(52-46)29-39-43(33-21-7-4-8-22-33)45(51-55-37-26-14-16-28-41(37)61-51)47(53-39)57-49(59)35-24-12-10-18-31(35)2/h3-29,52H,1-2H3,(H,56,58)(H,53,57,59).

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

N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 829.02 g/mol, XLogP of 12.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 123324948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).