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

C32H29ClN2O8S — CID 126165758

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

2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126165758) has the molecular formula C32H29ClN2O8S and a molecular weight of 637.11 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126165758
• Molecular Formula: C32H29ClN2O8S
• Molecular Weight: 637.11 g/mol
• Exact Mass: 636.13
• IUPAC Name: 2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n21
• InChI: InChI=1S/C32H29ClN2O8S/c1-5-14-42-28-20(8-7-9-24(28)40-4)27-26(31(39)41-6-2)17(3)34-32-35(27)29(36)25(44-32)16-19-11-13-23(43-19)18-10-12-22(33)21(15-18)30(37)38/h7-13,15-16,27H,5-6,14H2,1-4H3,(H,37,38)/b25-16+/t27-/m1/s1
• InChIKey: MPQYBDGFQVVOON-QTTRZTASSA-N
• XLogP: 5.21
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.11
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126165758) is 2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-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-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n21.

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

The InChIKey is MPQYBDGFQVVOON-QTTRZTASSA-N. The full InChI is InChI=1S/C32H29ClN2O8S/c1-5-14-42-28-20(8-7-9-24(28)40-4)27-26(31(39)41-6-2)17(3)34-32-35(27)29(36)25(44-32)16-19-11-13-23(43-19)18-10-12-22(33)21(15-18)30(37)38/h7-13,15-16,27H,5-6,14H2,1-4H3,(H,37,38)/b25-16+/t27-/m1/s1.

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

2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 637.11 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(E)-[(5R)-6-ethoxycarbonyl-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126165758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).