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

C52H33N9O2S2 — CID 154009542

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

N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 154009542) has the molecular formula C52H33N9O2S2 and a molecular weight of 880.03 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
• PubChem CID: 154009542
• Molecular Formula: C52H33N9O2S2
• Molecular Weight: 880.03 g/mol
• Exact Mass: 879.22
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NC1=NC(=Nc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(C#N)cc2)C(c2ccc(C#N)cc2)=C1c1nc2ccccc2s1
• InChI: InChI=1S/C52H33N9O2S2/c1-29-11-3-5-13-35(29)49(62)60-47-43(51-55-37-15-7-9-17-39(37)64-51)41(33-23-19-31(27-53)20-24-33)45(58-47)57-46-42(34-25-21-32(28-54)22-26-34)44(52-56-38-16-8-10-18-40(38)65-52)48(59-46)61-50(63)36-14-6-4-12-30(36)2/h3-26,58H,1-2H3,(H,60,62)(H,57,59,61,63)
• InChIKey: ZQXUAEFLOARCOZ-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 172.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.03
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide (CID 154009542) is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-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)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=NC(=Nc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(C#N)cc2)C(c2ccc(C#N)cc2)=C1c1nc2ccccc2s1.

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

The InChIKey is ZQXUAEFLOARCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N9O2S2/c1-29-11-3-5-13-35(29)49(62)60-47-43(51-55-37-15-7-9-17-39(37)64-51)41(33-23-19-31(27-53)20-24-33)45(58-47)57-46-42(34-25-21-32(28-54)22-26-34)44(52-56-38-16-8-10-18-40(38)65-52)48(59-46)61-50(63)36-14-6-4-12-30(36)2/h3-26,58H,1-2H3,(H,60,62)(H,57,59,61,63).

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

N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 880.03 g/mol, XLogP of 11.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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)-3-(4-cyanophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-4-(4-cyanophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 154009542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).