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

C29H21ClN2O8S — CID 126013891

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

5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 126013891) has the molecular formula C29H21ClN2O8S and a molecular weight of 593.01 g/mol. Its IUPAC name is 5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 126013891
• Molecular Formula: C29H21ClN2O8S
• Molecular Weight: 593.01 g/mol
• Exact Mass: 592.07
• IUPAC Name: 5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C29H21ClN2O8S/c1-3-39-28(38)23-14(2)31-29-32(24(23)19-6-4-5-7-20(19)30)25(33)22(41-29)13-18-8-9-21(40-18)15-10-16(26(34)35)12-17(11-15)27(36)37/h4-13,24H,3H2,1-2H3,(H,34,35)(H,36,37)/b22-13-/t24-/m1/s1
• InChIKey: NPLTXLWNXRIPAE-RWTNITNYSA-N
• XLogP: 4.11
• TPSA: 148.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.01
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 126013891) is 5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccccc1Cl.

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

The InChIKey is NPLTXLWNXRIPAE-RWTNITNYSA-N. The full InChI is InChI=1S/C29H21ClN2O8S/c1-3-39-28(38)23-14(2)31-29-32(24(23)19-6-4-5-7-20(19)30)25(33)22(41-29)13-18-8-9-21(40-18)15-10-16(26(34)35)12-17(11-15)27(36)37/h4-13,24H,3H2,1-2H3,(H,34,35)(H,36,37)/b22-13-/t24-/m1/s1.

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

5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 593.01 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 126013891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).