(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C22H19ClN4O3S — CID 4260891

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 4260891) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 4260891
• Molecular Formula: C22H19ClN4O3S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.09
• IUPAC Name: (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1C=CC(=O)OCc1cc(=O)n2ccsc2n1
• InChI: InChI=1S/C22H19ClN4O3S/c1-14-18(15(2)27(25-14)12-16-5-3-4-6-19(16)23)7-8-21(29)30-13-17-11-20(28)26-9-10-31-22(26)24-17/h3-11H,12-13H2,1-2H3
• InChIKey: SDIMBHKJOFUFPV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 78.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 4260891) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccccc2Cl)c(C)c1C=CC(=O)OCc1cc(=O)n2ccsc2n1.

What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

The InChIKey is SDIMBHKJOFUFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-14-18(15(2)27(25-14)12-16-5-3-4-6-19(16)23)7-8-21(29)30-13-17-11-20(28)26-9-10-31-22(26)24-17/h3-11H,12-13H2,1-2H3.

What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 454.94 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4260891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).