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

C29H25ClN2O4S — CID 129442182

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

propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442182) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442182
• Molecular Formula: C29H25ClN2O4S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.12
• IUPAC Name: propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc2ccccc2c1C=c1sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2
• InChI: InChI=1S/C29H25ClN2O4S/c1-16(2)36-28(34)25-17(3)31-29-32(26(25)19-9-12-20(30)13-10-19)27(33)24(37-29)15-22-21-8-6-5-7-18(21)11-14-23(22)35-4/h5-16,26H,1-4H3/t26-/m0/s1
• InChIKey: FHMJECJCGXOFBR-SANMLTNESA-N
• XLogP: 5.00
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442182) is propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-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 (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc2ccccc2c1C=c1sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2.

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

The InChIKey is FHMJECJCGXOFBR-SANMLTNESA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c1-16(2)36-28(34)25-17(3)31-29-32(26(25)19-9-12-20(30)13-10-19)27(33)24(37-29)15-22-21-8-6-5-7-18(21)11-14-23(22)35-4/h5-16,26H,1-4H3/t26-/m0/s1.

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

propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.05 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).