N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C27H21FN4O3S2 — CID 19320333

About N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19320333) has the molecular formula C27H21FN4O3S2 and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19320333
• Molecular Formula: C27H21FN4O3S2
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.10
• IUPAC Name: N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)Nc1nccs1
• InChI: InChI=1S/C27H21FN4O3S2/c28-20-11-9-18(10-12-20)15-23(31-25(34)19-5-2-1-3-6-19)26(35)30-21-7-4-8-22(16-21)37-17-24(33)32-27-29-13-14-36-27/h1-16H,17H2,(H,30,35)(H,31,34)(H,29,32,33)/b23-15-
• InChIKey: DHOKVEAHCZCQJM-HAHDFKILSA-N
• XLogP: 5.42
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19320333) is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)Nc1nccs1.

What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is DHOKVEAHCZCQJM-HAHDFKILSA-N. The full InChI is InChI=1S/C27H21FN4O3S2/c28-20-11-9-18(10-12-20)15-23(31-25(34)19-5-2-1-3-6-19)26(35)30-21-7-4-8-22(16-21)37-17-24(33)32-27-29-13-14-36-27/h1-16H,17H2,(H,30,35)(H,31,34)(H,29,32,33)/b23-15-.

What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 532.62 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).