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

C30H25N2O8S- — CID 2293985

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

4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2293985) has the molecular formula C30H25N2O8S- and a molecular weight of 573.60 g/mol. Its IUPAC name is 4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 2293985
• Molecular Formula: C30H25N2O8S-
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.13
• IUPAC Name: 4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C30H26N2O8S/c1-5-39-29(36)25-16(2)31-30-32(26(25)21-14-19(37-3)10-13-23(21)38-4)27(33)24(41-30)15-20-11-12-22(40-20)17-6-8-18(9-7-17)28(34)35/h6-15,26H,5H2,1-4H3,(H,34,35)/p-1/b24-15-/t26-/m1/s1
• InChIKey: GQFTXVMUDVHCTA-LMSRTUJASA-M
• XLogP: 2.44
• TPSA: 132.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (CID 2293985) is 4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for 4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for 4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.

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

The InChIKey is GQFTXVMUDVHCTA-LMSRTUJASA-M. The full InChI is InChI=1S/C30H26N2O8S/c1-5-39-29(36)25-16(2)31-30-32(26(25)21-14-19(37-3)10-13-23(21)38-4)27(33)24(41-30)15-20-11-12-22(40-20)17-6-8-18(9-7-17)28(34)35/h6-15,26H,5H2,1-4H3,(H,34,35)/p-1/b24-15-/t26-/m1/s1.

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

4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 573.60 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2293985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).