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

C34H29N5O5S — CID 53320276

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

benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 53320276) has the molecular formula C34H29N5O5S and a molecular weight of 619.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 53320276
• Molecular Formula: C34H29N5O5S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.19
• IUPAC Name: benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc4ncccc34)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C34H29N5O5S/c1-22(36-34(42)44-21-23-8-3-2-4-9-23)31(40)37-25-16-14-24(15-17-25)30-32(41)39(20-26-10-7-19-43-26)33(45-30)38-29-13-5-12-28-27(29)11-6-18-35-28/h2-19,22,30H,20-21H2,1H3,(H,36,42)(H,37,40)/b38-33-/t22-,30?/m0/s1
• InChIKey: UWGFVFJXJVGVSC-QJCZZICISA-N
• XLogP: 6.59
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	6.59
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-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 53320276) is benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3cccc4ncccc34)N(Cc3ccco3)C2=O)cc1.

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

The InChIKey is UWGFVFJXJVGVSC-QJCZZICISA-N. The full InChI is InChI=1S/C34H29N5O5S/c1-22(36-34(42)44-21-23-8-3-2-4-9-23)31(40)37-25-16-14-24(15-17-25)30-32(41)39(20-26-10-7-19-43-26)33(45-30)38-29-13-5-12-28-27(29)11-6-18-35-28/h2-19,22,30H,20-21H2,1H3,(H,36,42)(H,37,40)/b38-33-/t22-,30?/m0/s1.

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

benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 619.70 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-4-oxo-2-quinolin-5-ylimino-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53320276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).