N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C33H28N4O4S2 — CID 99129677

About N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-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-[5-(4-methylphenyl)furan-2-yl]-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 99129677) has the molecular formula C33H28N4O4S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-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-[5-(4-methylphenyl)furan-2-yl]-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: 99129677
• Molecular Formula: C33H28N4O4S2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.16
• IUPAC Name: N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(S[C@H](C)C(=O)Nc4nccs4)cc3)o2)cc1
• InChI: InChI=1S/C33H28N4O4S2/c1-21-8-10-23(11-9-21)29-17-14-26(41-29)20-28(36-31(39)24-6-4-3-5-7-24)32(40)35-25-12-15-27(16-13-25)43-22(2)30(38)37-33-34-18-19-42-33/h3-20,22H,1-2H3,(H,35,40)(H,36,39)(H,34,37,38)/b28-20-/t22-/m1/s1
• InChIKey: URQAXRWHUIZLRQ-RMTSEHLMSA-N
• XLogP: 7.24
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	7.24
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-[5-(4-methylphenyl)furan-2-yl]-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-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 99129677) is N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-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-[5-(4-methylphenyl)furan-2-yl]-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-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)Nc3ccc(S[C@H](C)C(=O)Nc4nccs4)cc3)o2)cc1.

What is the InChIKey of N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-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 URQAXRWHUIZLRQ-RMTSEHLMSA-N. The full InChI is InChI=1S/C33H28N4O4S2/c1-21-8-10-23(11-9-21)29-17-14-26(41-29)20-28(36-31(39)24-6-4-3-5-7-24)32(40)35-25-12-15-27(16-13-25)43-22(2)30(38)37-33-34-18-19-42-33/h3-20,22H,1-2H3,(H,35,40)(H,36,39)(H,34,37,38)/b28-20-/t22-/m1/s1.

What are the key properties of N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-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-[5-(4-methylphenyl)furan-2-yl]-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 608.75 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-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 99129677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).