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

C29H23ClN2O6S — CID 124585304

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

3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 124585304) has the molecular formula C29H23ClN2O6S and a molecular weight of 563.03 g/mol. Its IUPAC name is 3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 124585304
• Molecular Formula: C29H23ClN2O6S
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.10
• IUPAC Name: 3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4C)o3)c(=O)n2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C29H23ClN2O6S/c1-4-37-28(36)24-16(3)31-29-32(25(24)20-8-5-6-11-21(20)30)26(33)23(39-29)14-17-12-13-22(38-17)18-9-7-10-19(15(18)2)27(34)35/h5-14,25H,4H2,1-3H3,(H,34,35)/b23-14+/t25-/m1/s1
• InChIKey: KUMLNZSIYADDCV-AQIZGWBQSA-N
• XLogP: 4.72
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 124585304) is 3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4C)o3)c(=O)n2[C@@H]1c1ccccc1Cl.

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

The InChIKey is KUMLNZSIYADDCV-AQIZGWBQSA-N. The full InChI is InChI=1S/C29H23ClN2O6S/c1-4-37-28(36)24-16(3)31-29-32(25(24)20-8-5-6-11-21(20)30)26(33)23(39-29)14-17-12-13-22(38-17)18-9-7-10-19(15(18)2)27(34)35/h5-14,25H,4H2,1-3H3,(H,34,35)/b23-14+/t25-/m1/s1.

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

3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 563.03 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 124585304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).