benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

C32H29ClN4O5S — CID 58806425

About benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 58806425) has the molecular formula C32H29ClN4O5S and a molecular weight of 617.13 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58806425
• Molecular Formula: C32H29ClN4O5S
• Molecular Weight: 617.13 g/mol
• Exact Mass: 616.15
• IUPAC Name: benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)c(Cl)c1
• InChI: InChI=1S/C32H29ClN4O5S/c1-20-10-15-27(26(33)17-20)36-31-37(18-25-9-6-16-41-25)30(39)28(43-31)23-11-13-24(14-12-23)35-29(38)21(2)34-32(40)42-19-22-7-4-3-5-8-22/h3-17,21,28H,18-19H2,1-2H3,(H,34,40)(H,35,38)/b36-31-/t21-,28?/m0/s1
• InChIKey: AVXVSNITCNFAKV-FMNRJCKDSA-N
• XLogP: 7.00
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.13
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 58806425) is benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)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-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is Cc1ccc(/N=C2\SC(c3ccc(NC(=O)[C@H](C)NC(=O)OCc4ccccc4)cc3)C(=O)N2Cc2ccco2)c(Cl)c1.

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

The InChIKey is AVXVSNITCNFAKV-FMNRJCKDSA-N. The full InChI is InChI=1S/C32H29ClN4O5S/c1-20-10-15-27(26(33)17-20)36-31-37(18-25-9-6-16-41-25)30(39)28(43-31)23-11-13-24(14-12-23)35-29(38)21(2)34-32(40)42-19-22-7-4-3-5-8-22/h3-17,21,28H,18-19H2,1-2H3,(H,34,40)(H,35,38)/b36-31-/t21-,28?/m0/s1.

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

benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 617.13 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[4-[2-(2-chloro-4-methylphenyl)imino-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58806425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).