benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

C32H29FN4O6S — CID 16729096

About benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 16729096) has the molecular formula C32H29FN4O6S and a molecular weight of 616.67 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 16729096
• Molecular Formula: C32H29FN4O6S
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.18
• IUPAC Name: benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@@H](C)NC(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1F
• InChI: InChI=1S/C32H29FN4O6S/c1-20(34-32(40)43-19-21-7-4-3-5-8-21)29(38)35-23-12-10-22(11-13-23)28-30(39)37(18-25-9-6-16-42-25)31(44-28)36-24-14-15-27(41-2)26(33)17-24/h3-17,20,28H,18-19H2,1-2H3,(H,34,40)(H,35,38)/b36-31-/t20-,28?/m1/s1
• InChIKey: QVPURJPEBFEKGG-KHODKRTDSA-N
• XLogP: 6.19
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 16729096) is benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is COc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@@H](C)NC(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)cc1F.

What is the InChIKey of benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is QVPURJPEBFEKGG-KHODKRTDSA-N. The full InChI is InChI=1S/C32H29FN4O6S/c1-20(34-32(40)43-19-21-7-4-3-5-8-21)29(38)35-23-12-10-22(11-13-23)28-30(39)37(18-25-9-6-16-42-25)31(44-28)36-24-14-15-27(41-2)26(33)17-24/h3-17,20,28H,18-19H2,1-2H3,(H,34,40)(H,35,38)/b36-31-/t20-,28?/m1/s1.

What are the key properties of benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 616.67 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-[4-[2-(3-fluoro-4-methoxyphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 16729096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).