N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C35H29N5O6S2 — CID 22191517

About N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191517) has the molecular formula C35H29N5O6S2 and a molecular weight of 679.78 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191517
• Molecular Formula: C35H29N5O6S2
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.16
• IUPAC Name: N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)n2)c1
• InChI: InChI=1S/C35H29N5O6S2/c1-22(32(41)39-35-38-30(21-47-35)24-12-8-13-27(19-24)46-2)48-28-17-15-26(16-18-28)36-34(43)29(37-33(42)23-9-4-3-5-10-23)20-25-11-6-7-14-31(25)40(44)45/h3-22H,1-2H3,(H,36,43)(H,37,42)(H,38,39,41)/b29-20-
• InChIKey: RSZMGXPJAKKKII-BRPDVVIDSA-N
• XLogP: 7.26
• TPSA: 152.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22191517) is N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)n2)c1.

What is the InChIKey of N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RSZMGXPJAKKKII-BRPDVVIDSA-N. The full InChI is InChI=1S/C35H29N5O6S2/c1-22(32(41)39-35-38-30(21-47-35)24-12-8-13-27(19-24)46-2)48-28-17-15-26(16-18-28)36-34(43)29(37-33(42)23-9-4-3-5-10-23)20-25-11-6-7-14-31(25)40(44)45/h3-22H,1-2H3,(H,36,43)(H,37,42)(H,38,39,41)/b29-20-.

What are the key properties of N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 679.78 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).