N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H24Cl2N4O3S3 — CID 19302510

About N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19302510) has the molecular formula C32H24Cl2N4O3S3 and a molecular weight of 679.68 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19302510
• Molecular Formula: C32H24Cl2N4O3S3
• Molecular Weight: 679.68 g/mol
• Exact Mass: 678.04
• IUPAC Name: N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccs2)cs1
• InChI: InChI=1S/C32H24Cl2N4O3S3/c1-19(29(39)38-32-37-27(18-43-32)28-14-7-15-42-28)44-22-11-5-10-21(16-22)35-31(41)26(17-23-24(33)12-6-13-25(23)34)36-30(40)20-8-3-2-4-9-20/h2-19H,1H3,(H,35,41)(H,36,40)(H,37,38,39)/b26-17+
• InChIKey: FVKIZIROYJUIRY-YZSQISJMSA-N
• XLogP: 8.71
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.68
LogP ≤ 5	8.71
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-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19302510) is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2cccs2)cs1.

What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is FVKIZIROYJUIRY-YZSQISJMSA-N. The full InChI is InChI=1S/C32H24Cl2N4O3S3/c1-19(29(39)38-32-37-27(18-43-32)28-14-7-15-42-28)44-22-11-5-10-21(16-22)35-31(41)26(17-23-24(33)12-6-13-25(23)34)36-30(40)20-8-3-2-4-9-20/h2-19H,1H3,(H,35,41)(H,36,40)(H,37,38,39)/b26-17+.

What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 679.68 g/mol, XLogP of 8.71, 10 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-oxo-3-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).