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

C62H43N7O6S4 — CID 161325687

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

N-[4-[4-(benzenesulfonyl)phenyl]-5-[[3-[4-(benzenesulfonyl)phenyl]-4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-3-(1,3-benzothiazol-2-yl)-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 161325687) has the molecular formula C62H43N7O6S4 and a molecular weight of 1110.34 g/mol. Its IUPAC name is N-[4-[4-(benzenesulfonyl)phenyl]-5-[[3-[4-(benzenesulfonyl)phenyl]-4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-3-(1,3-benzothiazol-2-yl)-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(benzenesulfonyl)phenyl]-5-[[3-[4-(benzenesulfonyl)phenyl]-4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-3-(1,3-benzothiazol-2-yl)-1H-pyrrol-2-yl]-2-methylbenzamide
• PubChem CID: 161325687
• Molecular Formula: C62H43N7O6S4
• Molecular Weight: 1110.34 g/mol
• Exact Mass: 1109.22
• IUPAC Name: N-[4-[4-(benzenesulfonyl)phenyl]-5-[[3-[4-(benzenesulfonyl)phenyl]-4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-3-(1,3-benzothiazol-2-yl)-1H-pyrrol-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NC1=NC(=Nc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(S(=O)(=O)c3ccccc3)cc2)C(c2ccc(S(=O)(=O)c3ccccc3)cc2)=C1c1nc2ccccc2s1
• InChI: InChI=1S/C62H43N7O6S4/c1-37-17-9-11-23-45(37)59(70)68-57-53(61-63-47-25-13-15-27-49(47)76-61)51(39-29-33-43(34-30-39)78(72,73)41-19-5-3-6-20-41)55(66-57)65-56-52(40-31-35-44(36-32-40)79(74,75)42-21-7-4-8-22-42)54(62-64-48-26-14-16-28-50(48)77-62)58(67-56)69-60(71)46-24-12-10-18-38(46)2/h3-36,66H,1-2H3,(H,68,70)(H,65,67,69,71)
• InChIKey: ZIGXLHYEKFLBIE-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 192.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.34
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(benzenesulfonyl)phenyl]-5-[[3-[4-(benzenesulfonyl)phenyl]-4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-3-(1,3-benzothiazol-2-yl)-1H-pyrrol-2-yl]-2-methylbenzamide (CID 161325687) is N-[4-[4-(benzenesulfonyl)phenyl]-5-[[3-[4-(benzenesulfonyl)phenyl]-4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-3-(1,3-benzothiazol-2-yl)-1H-pyrrol-2-yl]-2-methylbenzamide.

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

The canonical SMILES for N-[4-[4-(benzenesulfonyl)phenyl]-5-[[3-[4-(benzenesulfonyl)phenyl]-4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-3-(1,3-benzothiazol-2-yl)-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=NC(=Nc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(S(=O)(=O)c3ccccc3)cc2)C(c2ccc(S(=O)(=O)c3ccccc3)cc2)=C1c1nc2ccccc2s1.

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

The InChIKey is ZIGXLHYEKFLBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N7O6S4/c1-37-17-9-11-23-45(37)59(70)68-57-53(61-63-47-25-13-15-27-49(47)76-61)51(39-29-33-43(34-30-39)78(72,73)41-19-5-3-6-20-41)55(66-57)65-56-52(40-31-35-44(36-32-40)79(74,75)42-21-7-4-8-22-42)54(62-64-48-26-14-16-28-50(48)77-62)58(67-56)69-60(71)46-24-12-10-18-38(46)2/h3-36,66H,1-2H3,(H,68,70)(H,65,67,69,71).

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

N-[4-[4-(benzenesulfonyl)phenyl]-5-[[3-[4-(benzenesulfonyl)phenyl]-4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-3-(1,3-benzothiazol-2-yl)-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 1110.34 g/mol, XLogP of 13.59, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(benzenesulfonyl)phenyl]-5-[[3-[4-(benzenesulfonyl)phenyl]-4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]amino]-3-(1,3-benzothiazol-2-yl)-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 161325687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).