3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid

C30H24BrClN2O8S — CID 126002838

About 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid

3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid (PubChem CID 126002838) has the molecular formula C30H24BrClN2O8S and a molecular weight of 687.95 g/mol. Its IUPAC name is 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
• PubChem CID: 126002838
• Molecular Formula: C30H24BrClN2O8S
• Molecular Weight: 687.95 g/mol
• Exact Mass: 686.01
• IUPAC Name: 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C30H24BrClN2O8S/c1-5-41-29(38)25-14(2)33-30-34(26(25)17-12-22(39-3)23(40-4)13-19(17)31)27(35)24(43-30)11-16-7-9-21(42-16)18-10-15(28(36)37)6-8-20(18)32/h6-13,26H,5H2,1-4H3,(H,36,37)/b24-11-/t26-/m1/s1
• InChIKey: LNNKZSLXYBRHPK-MQIAMDAWSA-N
• XLogP: 5.19
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?

The IUPAC name of 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid (CID 126002838) is 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid.

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

The canonical SMILES for 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br.

What is the InChIKey of 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid?

The InChIKey is LNNKZSLXYBRHPK-MQIAMDAWSA-N. The full InChI is InChI=1S/C30H24BrClN2O8S/c1-5-41-29(38)25-14(2)33-30-34(26(25)17-12-22(39-3)23(40-4)13-19(17)31)27(35)24(43-30)11-16-7-9-21(42-16)18-10-15(28(36)37)6-8-20(18)32/h6-13,26H,5H2,1-4H3,(H,36,37)/b24-11-/t26-/m1/s1.

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

3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid has a molecular weight of 687.95 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[(5S)-5-(2-bromo-4,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 126002838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).