N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide

C28H24N4O3S2 — CID 19318875

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

N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19318875) has the molecular formula C28H24N4O3S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19318875
• Molecular Formula: C28H24N4O3S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.13
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C28H24N4O3S2/c1-19(25(33)32-28-29-15-16-36-28)37-23-14-8-13-22(18-23)30-27(35)24(17-20-9-4-2-5-10-20)31-26(34)21-11-6-3-7-12-21/h2-19H,1H3,(H,30,35)(H,31,34)(H,29,32,33)/b24-17-
• InChIKey: XWNHNDNGIUAHHJ-ULJHMMPZSA-N
• XLogP: 5.67
• 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	528.66
LogP ≤ 5	5.67
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)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (CID 19318875) is N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nccs1.

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

The InChIKey is XWNHNDNGIUAHHJ-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H24N4O3S2/c1-19(25(33)32-28-29-15-16-36-28)37-23-14-8-13-22(18-23)30-27(35)24(17-20-9-4-2-5-10-20)31-26(34)21-11-6-3-7-12-21/h2-19H,1H3,(H,30,35)(H,31,34)(H,29,32,33)/b24-17-.

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

N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 528.66 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19318875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).