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

C34H26Cl2N4O4S2 — CID 22192065

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

N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192065) has the molecular formula C34H26Cl2N4O4S2 and a molecular weight of 689.65 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192065
• Molecular Formula: C34H26Cl2N4O4S2
• Molecular Weight: 689.65 g/mol
• Exact Mass: 688.08
• IUPAC Name: N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
• InChI: InChI=1S/C34H26Cl2N4O4S2/c1-44-30-10-6-5-9-22(30)17-28(38-32(42)21-7-3-2-4-8-21)33(43)37-24-12-14-25(15-13-24)45-20-31(41)40-34-39-29(19-46-34)26-16-11-23(35)18-27(26)36/h2-19H,20H2,1H3,(H,37,43)(H,38,42)(H,39,40,41)/b28-17-
• InChIKey: CRNYDSCOBZRNNC-QRQIAZFYSA-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-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22192065) is N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1.

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

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

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

N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-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-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).