3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

C33H32N2O8S — CID 126041055

About 3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 126041055) has the molecular formula C33H32N2O8S and a molecular weight of 616.69 g/mol. Its IUPAC name is 3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 126041055
• Molecular Formula: C33H32N2O8S
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.19
• IUPAC Name: 3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C33H32N2O8S/c1-7-41-32(39)28-19(5)34-33-35(29(28)20-11-13-25(42-17(2)3)26(15-20)40-6)30(36)27(44-33)16-21-12-14-24(43-21)22-9-8-10-23(18(22)4)31(37)38/h8-17,29H,7H2,1-6H3,(H,37,38)/b27-16-/t29-/m0/s1
• InChIKey: HUOQBMDMAVRYOO-VPHSIRQSSA-N
• XLogP: 4.86
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 126041055) is 3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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]1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is HUOQBMDMAVRYOO-VPHSIRQSSA-N. The full InChI is InChI=1S/C33H32N2O8S/c1-7-41-32(39)28-19(5)34-33-35(29(28)20-11-13-25(42-17(2)3)26(15-20)40-6)30(36)27(44-33)16-21-12-14-24(43-21)22-9-8-10-23(18(22)4)31(37)38/h8-17,29H,7H2,1-6H3,(H,37,38)/b27-16-/t29-/m0/s1.

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

3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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 616.69 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxy-4-propan-2-yloxyphenyl)-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 126041055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).