N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C32H26N4O4S2 — CID 99129308

About N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 99129308) has the molecular formula C32H26N4O4S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 99129308
• Molecular Formula: C32H26N4O4S2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.14
• IUPAC Name: N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• SMILES: C[C@H](Sc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C32H26N4O4S2/c1-21(29(37)36-32-33-18-19-41-32)42-26-15-12-24(13-16-26)34-31(39)27(35-30(38)23-10-6-3-7-11-23)20-25-14-17-28(40-25)22-8-4-2-5-9-22/h2-21H,1H3,(H,34,39)(H,35,38)(H,33,36,37)/b27-20+/t21-/m0/s1
• InChIKey: DRSTZVHGGCXPCN-FCIOZCPLSA-N
• XLogP: 6.93
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	6.93
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-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 99129308) is N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is C[C@H](Sc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)C(=O)Nc1nccs1.

What is the InChIKey of N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The InChIKey is DRSTZVHGGCXPCN-FCIOZCPLSA-N. The full InChI is InChI=1S/C32H26N4O4S2/c1-21(29(37)36-32-33-18-19-41-32)42-26-15-12-24(13-16-26)34-31(39)27(35-30(38)23-10-6-3-7-11-23)20-25-14-17-28(40-25)22-8-4-2-5-9-22/h2-21H,1H3,(H,34,39)(H,35,38)(H,33,36,37)/b27-20+/t21-/m0/s1.

What are the key properties of N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 594.72 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 99129308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).