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

C28H23FN4O3S2 — CID 124558371

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

N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 124558371) has the molecular formula C28H23FN4O3S2 and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 124558371
• Molecular Formula: C28H23FN4O3S2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.12
• IUPAC Name: N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: C[C@H](Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C28H23FN4O3S2/c1-18(25(34)33-28-30-15-16-37-28)38-22-13-11-21(12-14-22)31-27(36)24(17-20-9-5-6-10-23(20)29)32-26(35)19-7-3-2-4-8-19/h2-18H,1H3,(H,31,36)(H,32,35)(H,30,33,34)/b24-17-/t18-/m0/s1
• InChIKey: FSADOFXYWFMYOU-SNFPTOCBSA-N
• XLogP: 5.81
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	5.81
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-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 124558371) is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is C[C@H](Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)Nc1nccs1.

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

The InChIKey is FSADOFXYWFMYOU-SNFPTOCBSA-N. The full InChI is InChI=1S/C28H23FN4O3S2/c1-18(25(34)33-28-30-15-16-37-28)38-22-13-11-21(12-14-22)31-27(36)24(17-20-9-5-6-10-23(20)29)32-26(35)19-7-3-2-4-8-19/h2-18H,1H3,(H,31,36)(H,32,35)(H,30,33,34)/b24-17-/t18-/m0/s1.

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

N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 546.65 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 124558371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).