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

C37H34N4O6S2 — CID 19302800

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

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302800) has the molecular formula C37H34N4O6S2 and a molecular weight of 694.84 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302800
• Molecular Formula: C37H34N4O6S2
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.19
• IUPAC Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4ccc(OC)c(OC)c4)NC(=O)c4ccccc4)c3)n2)c1
• InChI: InChI=1S/C37H34N4O6S2/c1-23(34(42)41-37-40-31(22-48-37)26-12-8-14-28(20-26)45-2)49-29-15-9-13-27(21-29)38-36(44)30(39-35(43)25-10-6-5-7-11-25)18-24-16-17-32(46-3)33(19-24)47-4/h5-23H,1-4H3,(H,38,44)(H,39,43)(H,40,41,42)/b30-18+
• InChIKey: STZAXGRYYMUHAJ-UXHLAJHPSA-N
• XLogP: 7.36
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302800) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4ccc(OC)c(OC)c4)NC(=O)c4ccccc4)c3)n2)c1.

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

The InChIKey is STZAXGRYYMUHAJ-UXHLAJHPSA-N. The full InChI is InChI=1S/C37H34N4O6S2/c1-23(34(42)41-37-40-31(22-48-37)26-12-8-14-28(20-26)45-2)49-29-15-9-13-27(21-29)38-36(44)30(39-35(43)25-10-6-5-7-11-25)18-24-16-17-32(46-3)33(19-24)47-4/h5-23H,1-4H3,(H,38,44)(H,39,43)(H,40,41,42)/b30-18+.

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

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 694.84 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).