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

C32H31ClN2O4S — CID 3632952

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

propan-2-yl 2-[(2-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3632952) has the molecular formula C32H31ClN2O4S and a molecular weight of 575.13 g/mol. Its IUPAC name is propan-2-yl 2-[(2-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3632952
• Molecular Formula: C32H31ClN2O4S
• Molecular Weight: 575.13 g/mol
• Exact Mass: 574.17
• IUPAC Name: propan-2-yl 2-[(2-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2
• InChI: InChI=1S/C32H31ClN2O4S/c1-5-6-17-38-26-16-13-21-9-7-8-10-24(21)25(26)18-27-30(36)35-29(22-11-14-23(33)15-12-22)28(31(37)39-19(2)3)20(4)34-32(35)40-27/h7-16,18-19,29H,5-6,17H2,1-4H3
• InChIKey: VQTQFBMUDCXOOX-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.13
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(2-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3632952) is propan-2-yl 2-[(2-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-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-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[(2-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc2ccccc2c1C=c1sc2n(c1=O)C(c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2.

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

The InChIKey is VQTQFBMUDCXOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O4S/c1-5-6-17-38-26-16-13-21-9-7-8-10-24(21)25(26)18-27-30(36)35-29(22-11-14-23(33)15-12-22)28(31(37)39-19(2)3)20(4)34-32(35)40-27/h7-16,18-19,29H,5-6,17H2,1-4H3.

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

propan-2-yl 2-[(2-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.13 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2-butoxynaphthalen-1-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3632952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).