N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H26Cl2N4O4S2 — CID 19302531

About N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302531) has the molecular formula C34H26Cl2N4O4S2 and a molecular weight of 689.65 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302531
• Molecular Formula: C34H26Cl2N4O4S2
• Molecular Weight: 689.65 g/mol
• Exact Mass: 688.08
• IUPAC Name: N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1-c1csc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C34H26Cl2N4O4S2/c1-44-30-16-6-5-13-24(30)29-19-46-34(39-29)40-31(41)20-45-23-12-7-11-22(17-23)37-33(43)28(18-25-26(35)14-8-15-27(25)36)38-32(42)21-9-3-2-4-10-21/h2-19H,20H2,1H3,(H,37,43)(H,38,42)(H,39,40,41)/b28-18+
• InChIKey: FZLMVURJLMOJCF-MTDXEUNCSA-N
• XLogP: 8.27
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	8.27
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-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302531) is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-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-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1-c1csc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)n1.

What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FZLMVURJLMOJCF-MTDXEUNCSA-N. The full InChI is InChI=1S/C34H26Cl2N4O4S2/c1-44-30-16-6-5-13-24(30)29-19-46-34(39-29)40-31(41)20-45-23-12-7-11-22(17-23)37-33(43)28(18-25-26(35)14-8-15-27(25)36)38-32(42)21-9-3-2-4-10-21/h2-19H,20H2,1H3,(H,37,43)(H,38,42)(H,39,40,41)/b28-18+.

What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 689.65 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).