propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H32N2O5S2 — CID 6168079

About propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6168079) has the molecular formula C28H32N2O5S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6168079
• Molecular Formula: C28H32N2O5S2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.18
• IUPAC Name: propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)ccc1OCCC(C)C
• InChI: InChI=1S/C28H32N2O5S2/c1-16(2)11-12-34-21-10-9-19(14-22(21)33-6)25-24(27(32)35-17(3)4)18(5)29-28-30(25)26(31)23(37-28)15-20-8-7-13-36-20/h7-10,13-17,25H,11-12H2,1-6H3/b23-15-
• InChIKey: PUYAROAROCRYPI-HAHDFKILSA-N
• XLogP: 4.68
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6168079) is propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)ccc1OCCC(C)C.

What is the InChIKey of propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PUYAROAROCRYPI-HAHDFKILSA-N. The full InChI is InChI=1S/C28H32N2O5S2/c1-16(2)11-12-34-21-10-9-19(14-22(21)33-6)25-24(27(32)35-17(3)4)18(5)29-28-30(25)26(31)23(37-28)15-20-8-7-13-36-20/h7-10,13-17,25H,11-12H2,1-6H3/b23-15-.

What are the key properties of propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 540.71 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z)-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6168079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).