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

C40H31N5O6S2 — CID 22192035

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

N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192035) has the molecular formula C40H31N5O6S2 and a molecular weight of 741.85 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192035
• Molecular Formula: C40H31N5O6S2
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.17
• IUPAC Name: N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H31N5O6S2/c1-51-32-19-15-26(16-20-32)23-34(42-37(46)28-11-6-3-7-12-28)38(47)41-30-17-21-33(22-18-30)53-36(27-9-4-2-5-10-27)39(48)44-40-43-35(25-52-40)29-13-8-14-31(24-29)45(49)50/h2-25,36H,1H3,(H,41,47)(H,42,46)(H,43,44,48)/b34-23-
• InChIKey: NLTSKTSOUHPOST-XSVYLIDLSA-N
• XLogP: 8.61
• TPSA: 152.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	8.61
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)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22192035) is N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c3ccccc3)cc2)cc1.

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

The InChIKey is NLTSKTSOUHPOST-XSVYLIDLSA-N. The full InChI is InChI=1S/C40H31N5O6S2/c1-51-32-19-15-26(16-20-32)23-34(42-37(46)28-11-6-3-7-12-28)38(47)41-30-17-21-33(22-18-30)53-36(27-9-4-2-5-10-27)39(48)44-40-43-35(25-52-40)29-13-8-14-31(24-29)45(49)50/h2-25,36H,1H3,(H,41,47)(H,42,46)(H,43,44,48)/b34-23-.

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

N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 741.85 g/mol, XLogP of 8.61, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).