zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile

C56H36N10O2S2Zn — CID 140647983

About zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile

zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile (PubChem CID 140647983) has the molecular formula C56H36N10O2S2Zn and a molecular weight of 1010.50 g/mol. Its IUPAC name is zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile.

Molecular Properties

• Compound Name: zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile
• PubChem CID: 140647983
• Molecular Formula: C56H36N10O2S2Zn
• Molecular Weight: 1010.50 g/mol
• Exact Mass: 1008.18
• IUPAC Name: zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile
• SMILES: Cc1ccccc1C(=O)NC1=N/C(=C\c2[n-]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.[C-]#[N+]c1[n-]cnc1C#N.[Zn+2]
• InChI: InChI=1S/C51H36N6O2S2.C5HN4.Zn/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;1-7-5-4(2-6)8-3-9-5;/h3-29H,1-2H3,(H3,52,53,54,55,56,57,58,59);3H;/q;-1;+2/p-1
• InChIKey: HXHQYHUWGGHQKR-UHFFFAOYSA-M
• XLogP: 12.32
• TPSA: 165.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.50
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile?

The IUPAC name of zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile (CID 140647983) is zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile.

What is the SMILES notation for zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile?

The canonical SMILES for zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile is Cc1ccccc1C(=O)NC1=N/C(=C\c2[n-]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.[C-]#[N+]c1[n-]cnc1C#N.[Zn+2].

What is the InChIKey of zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile?

The InChIKey is HXHQYHUWGGHQKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H36N6O2S2.C5HN4.Zn/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;1-7-5-4(2-6)8-3-9-5;/h3-29H,1-2H3,(H3,52,53,54,55,56,57,58,59);3H;/q;-1;+2/p-1.

What are the key properties of zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile?

zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile has a molecular weight of 1010.50 g/mol, XLogP of 12.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-phenylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]-2-methylbenzamide;5-isocyanoimidazol-1-ide-4-carbonitrile is sourced from PubChem (CID 140647983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).