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

C30H27ClN2O4S — CID 3466658

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

propan-2-yl 5-(2-chlorophenyl)-2-[(4-ethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3466658) has the molecular formula C30H27ClN2O4S and a molecular weight of 547.08 g/mol. Its IUPAC name is propan-2-yl 5-(2-chlorophenyl)-2-[(4-ethoxynaphthalen-1-yl)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-ethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3466658
• Molecular Formula: C30H27ClN2O4S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.14
• IUPAC Name: propan-2-yl 5-(2-chlorophenyl)-2-[(4-ethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc12
• InChI: InChI=1S/C30H27ClN2O4S/c1-5-36-24-15-14-19(20-10-6-7-11-21(20)24)16-25-28(34)33-27(22-12-8-9-13-23(22)31)26(29(35)37-17(2)3)18(4)32-30(33)38-25/h6-17,27H,5H2,1-4H3
• InChIKey: RQVJSEJCRDIJRQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	5.39
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-ethoxynaphthalen-1-yl)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-ethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3466658) is propan-2-yl 5-(2-chlorophenyl)-2-[(4-ethoxynaphthalen-1-yl)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-ethoxynaphthalen-1-yl)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-ethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc12.

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

The InChIKey is RQVJSEJCRDIJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O4S/c1-5-36-24-15-14-19(20-10-6-7-11-21(20)24)16-25-28(34)33-27(22-12-8-9-13-23(22)31)26(29(35)37-17(2)3)18(4)32-30(33)38-25/h6-17,27H,5H2,1-4H3.

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

propan-2-yl 5-(2-chlorophenyl)-2-[(4-ethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.08 g/mol, XLogP of 5.39, 6 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-ethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3466658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).