2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

C29H22ClN3O8S — CID 126153637

About 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126153637) has the molecular formula C29H22ClN3O8S and a molecular weight of 608.03 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126153637
• Molecular Formula: C29H22ClN3O8S
• Molecular Weight: 608.03 g/mol
• Exact Mass: 607.08
• IUPAC Name: 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H22ClN3O8S/c1-4-40-28(37)24-15(3)31-29-32(25(24)17-6-5-14(2)21(12-17)33(38)39)26(34)23(42-29)13-18-8-10-22(41-18)16-7-9-19(27(35)36)20(30)11-16/h5-13,25H,4H2,1-3H3,(H,35,36)/b23-13+/t25-/m0/s1
• InChIKey: YSPIUMNBCNVEPA-ITIZVALFSA-N
• XLogP: 4.63
• TPSA: 154.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.03
LogP ≤ 5	4.63
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-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126153637) is 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is YSPIUMNBCNVEPA-ITIZVALFSA-N. The full InChI is InChI=1S/C29H22ClN3O8S/c1-4-40-28(37)24-15(3)31-29-32(25(24)17-6-5-14(2)21(12-17)33(38)39)26(34)23(42-29)13-18-8-10-22(41-18)16-7-9-19(27(35)36)20(30)11-16/h5-13,25H,4H2,1-3H3,(H,35,36)/b23-13+/t25-/m0/s1.

What are the key properties of 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 608.03 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126153637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).