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

C32H28ClFN2O5S — CID 3498058

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

propan-2-yl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3498058) has the molecular formula C32H28ClFN2O5S and a molecular weight of 607.10 g/mol. Its IUPAC name is propan-2-yl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3498058
• Molecular Formula: C32H28ClFN2O5S
• Molecular Weight: 607.10 g/mol
• Exact Mass: 606.14
• IUPAC Name: propan-2-yl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4c(F)cccc4Cl)c(=O)n32)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H28ClFN2O5S/c1-18(2)41-31(38)28-19(3)35-32-36(30(37)27(42-32)16-22-23(33)11-8-12-24(22)34)29(28)21-13-14-25(26(15-21)39-4)40-17-20-9-6-5-7-10-20/h5-16,18,29H,17H2,1-4H3
• InChIKey: NKBPOAMPHYSGCM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.10
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3498058) is propan-2-yl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4c(F)cccc4Cl)c(=O)n32)ccc1OCc1ccccc1.

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

The InChIKey is NKBPOAMPHYSGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN2O5S/c1-18(2)41-31(38)28-19(3)35-32-36(30(37)27(42-32)16-22-23(33)11-8-12-24(22)34)29(28)21-13-14-25(26(15-21)39-4)40-17-20-9-6-5-7-10-20/h5-16,18,29H,17H2,1-4H3.

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

propan-2-yl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.10 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2-chloro-6-fluorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3498058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).