2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30N2O4S2 — CID 5117749

About 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5117749) has the molecular formula C29H30N2O4S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5117749
• Molecular Formula: C29H30N2O4S2
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccccc1C=CC=c1sc2n(c1=O)C(c1ccc(SC)cc1)C(C(=O)OCC(C)C)=C(C)N=2
• InChI: InChI=1S/C29H30N2O4S2/c1-18(2)17-35-28(33)25-19(3)30-29-31(26(25)21-13-15-22(36-5)16-14-21)27(32)24(37-29)12-8-10-20-9-6-7-11-23(20)34-4/h6-16,18,26H,17H2,1-5H3
• InChIKey: QXCYMWTVRSCRCG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5117749) is 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccccc1C=CC=c1sc2n(c1=O)C(c1ccc(SC)cc1)C(C(=O)OCC(C)C)=C(C)N=2.

What is the InChIKey of 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QXCYMWTVRSCRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S2/c1-18(2)17-35-28(33)25-19(3)30-29-31(26(25)21-13-15-22(36-5)16-14-21)27(32)24(37-29)12-8-10-20-9-6-7-11-23(20)34-4/h6-16,18,26H,17H2,1-5H3.

What are the key properties of 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5117749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).