propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26ClFN2O4S — CID 3413342

About propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3413342) has the molecular formula C31H26ClFN2O4S and a molecular weight of 577.08 g/mol. Its IUPAC name is propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3413342
• Molecular Formula: C31H26ClFN2O4S
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.13
• IUPAC Name: propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)n2c(sc(=Cc3ccc(OCc4ccc(F)cc4)cc3)c2=O)=N1
• InChI: InChI=1S/C31H26ClFN2O4S/c1-18(2)39-30(37)27-19(3)34-31-35(28(27)24-6-4-5-7-25(24)32)29(36)26(40-31)16-20-10-14-23(15-11-20)38-17-21-8-12-22(33)13-9-21/h4-16,18,28H,17H2,1-3H3
• InChIKey: VURZKEVTUYCUDC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3413342) is propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)n2c(sc(=Cc3ccc(OCc4ccc(F)cc4)cc3)c2=O)=N1.

What is the InChIKey of propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VURZKEVTUYCUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O4S/c1-18(2)39-30(37)27-19(3)34-31-35(28(27)24-6-4-5-7-25(24)32)29(36)26(40-31)16-20-10-14-23(15-11-20)38-17-21-8-12-22(33)13-9-21/h4-16,18,28H,17H2,1-3H3.

What are the key properties of propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.08 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3413342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).