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

C32H30N2O8S — CID 21208843

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

methyl 3-[5-[(Z)-[7-methyl-3-oxo-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 21208843) has the molecular formula C32H30N2O8S and a molecular weight of 602.67 g/mol. Its IUPAC name is methyl 3-[5-[(Z)-[7-methyl-3-oxo-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(Z)-[7-methyl-3-oxo-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 21208843
• Molecular Formula: C32H30N2O8S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.17
• IUPAC Name: methyl 3-[5-[(Z)-[7-methyl-3-oxo-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C32H30N2O8S/c1-7-22(35)27-17(2)33-32-34(28(27)20-14-24(38-3)29(40-5)25(15-20)39-4)30(36)26(43-32)16-21-11-12-23(42-21)18-9-8-10-19(13-18)31(37)41-6/h8-16,28H,7H2,1-6H3/b26-16-
• InChIKey: IVIKAMJRYDOMJC-QQXSKIMKSA-N
• XLogP: 4.29
• TPSA: 118.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 3-[5-[(Z)-[7-methyl-3-oxo-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (CID 21208843) is methyl 3-[5-[(Z)-[7-methyl-3-oxo-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 3-[5-[(Z)-[7-methyl-3-oxo-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is CCC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is IVIKAMJRYDOMJC-QQXSKIMKSA-N. The full InChI is InChI=1S/C32H30N2O8S/c1-7-22(35)27-17(2)33-32-34(28(27)20-14-24(38-3)29(40-5)25(15-20)39-4)30(36)26(43-32)16-21-11-12-23(42-21)18-9-8-10-19(13-18)31(37)41-6/h8-16,28H,7H2,1-6H3/b26-16-.

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

methyl 3-[5-[(Z)-[7-methyl-3-oxo-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 602.67 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(Z)-[7-methyl-3-oxo-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 21208843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).