2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid

C32H23N3O8S — CID 126090114

About 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid

2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid (PubChem CID 126090114) has the molecular formula C32H23N3O8S and a molecular weight of 609.62 g/mol. Its IUPAC name is 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
• PubChem CID: 126090114
• Molecular Formula: C32H23N3O8S
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.12
• IUPAC Name: 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C(=O)O)o3)c(=O)n2[C@H]1c1cccc2ccccc12
• InChI: InChI=1S/C32H23N3O8S/c1-3-42-31(39)27-17(2)33-32-34(28(27)23-10-6-8-18-7-4-5-9-21(18)23)29(36)26(44-32)16-20-12-14-25(43-20)22-13-11-19(35(40)41)15-24(22)30(37)38/h4-16,28H,3H2,1-2H3,(H,37,38)/b26-16+/t28-/m0/s1
• InChIKey: ULRUMRLTFAGJPK-LCQSEVKBSA-N
• XLogP: 4.82
• TPSA: 154.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?

The IUPAC name of 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid (CID 126090114) is 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid.

What is the SMILES notation for 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?

The canonical SMILES for 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C(=O)O)o3)c(=O)n2[C@H]1c1cccc2ccccc12.

What is the InChIKey of 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?

The InChIKey is ULRUMRLTFAGJPK-LCQSEVKBSA-N. The full InChI is InChI=1S/C32H23N3O8S/c1-3-42-31(39)27-17(2)33-32-34(28(27)23-10-6-8-18-7-4-5-9-21(18)23)29(36)26(44-32)16-20-12-14-25(43-20)22-13-11-19(35(40)41)15-24(22)30(37)38/h4-16,28H,3H2,1-2H3,(H,37,38)/b26-16+/t28-/m0/s1.

What are the key properties of 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?

2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid has a molecular weight of 609.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-5-nitrobenzoic acid is sourced from PubChem (CID 126090114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).