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

C30H25ClN2O7S — CID 126004155

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

4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126004155) has the molecular formula C30H25ClN2O7S and a molecular weight of 593.06 g/mol. Its IUPAC name is 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126004155
• Molecular Formula: C30H25ClN2O7S
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.11
• IUPAC Name: 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-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(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C30H25ClN2O7S/c1-4-38-19-9-6-17(7-10-19)26-25(29(37)39-5-2)16(3)32-30-33(26)27(34)24(41-30)15-20-11-13-23(40-20)21-14-18(28(35)36)8-12-22(21)31/h6-15,26H,4-5H2,1-3H3,(H,35,36)/b24-15-/t26-/m1/s1
• InChIKey: HBCFZJXRWAFQMZ-LMSRTUJASA-N
• XLogP: 4.81
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126004155) is 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-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 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-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(-c4cc(C(=O)O)ccc4Cl)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1.

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

The InChIKey is HBCFZJXRWAFQMZ-LMSRTUJASA-N. The full InChI is InChI=1S/C30H25ClN2O7S/c1-4-38-19-9-6-17(7-10-19)26-25(29(37)39-5-2)16(3)32-30-33(26)27(34)24(41-30)15-20-11-13-23(40-20)21-14-18(28(35)36)8-12-22(21)31/h6-15,26H,4-5H2,1-3H3,(H,35,36)/b24-15-/t26-/m1/s1.

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

4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-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 593.06 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-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 126004155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).