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

C29H26N4O4S2 — CID 124558376

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

N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 124558376) has the molecular formula C29H26N4O4S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-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-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 124558376
• Molecular Formula: C29H26N4O4S2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.14
• IUPAC Name: N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S[C@H](C)C(=O)Nc3nccs3)cc2)cc1
• InChI: InChI=1S/C29H26N4O4S2/c1-19(26(34)33-29-30-16-17-38-29)39-24-14-10-22(11-15-24)31-28(36)25(18-20-8-12-23(37-2)13-9-20)32-27(35)21-6-4-3-5-7-21/h3-19H,1-2H3,(H,31,36)(H,32,35)(H,30,33,34)/b25-18-/t19-/m1/s1
• InChIKey: YEODUCSSPRWLLP-ZZMKYJANSA-N
• XLogP: 5.68
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	5.68
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)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-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-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 124558376) is N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-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-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-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-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S[C@H](C)C(=O)Nc3nccs3)cc2)cc1.

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

The InChIKey is YEODUCSSPRWLLP-ZZMKYJANSA-N. The full InChI is InChI=1S/C29H26N4O4S2/c1-19(26(34)33-29-30-16-17-38-29)39-24-14-10-22(11-15-24)31-28(36)25(18-20-8-12-23(37-2)13-9-20)32-27(35)21-6-4-3-5-7-21/h3-19H,1-2H3,(H,31,36)(H,32,35)(H,30,33,34)/b25-18-/t19-/m1/s1.

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

N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 558.69 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 124558376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).