N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H30N4O4S2 — CID 19302964

About N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302964) has the molecular formula C35H30N4O4S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302964
• Molecular Formula: C35H30N4O4S2
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.17
• IUPAC Name: N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)c2)cc1
• InChI: InChI=1S/C35H30N4O4S2/c1-23-11-15-25(16-12-23)31-21-45-35(38-31)39-32(40)22-44-29-10-6-9-27(20-29)36-34(42)30(19-24-13-17-28(43-2)18-14-24)37-33(41)26-7-4-3-5-8-26/h3-21H,22H2,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-19+
• InChIKey: KKDGXGHDMFTHDC-NDZAJKAJSA-N
• XLogP: 7.27
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302964) is N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)c2)cc1.

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

The InChIKey is KKDGXGHDMFTHDC-NDZAJKAJSA-N. The full InChI is InChI=1S/C35H30N4O4S2/c1-23-11-15-25(16-12-23)31-21-45-35(38-31)39-32(40)22-44-29-10-6-9-27(20-29)36-34(42)30(19-24-13-17-28(43-2)18-14-24)37-33(41)26-7-4-3-5-8-26/h3-21H,22H2,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-19+.

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

N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 634.78 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).