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

C31H27BrN2O4S — CID 4038374

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

propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4038374) has the molecular formula C31H27BrN2O4S and a molecular weight of 603.54 g/mol. Its IUPAC name is propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4038374
• Molecular Formula: C31H27BrN2O4S
• Molecular Weight: 603.54 g/mol
• Exact Mass: 602.09
• IUPAC Name: propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2)n2c(sc(=Cc3ccc(OCc4ccccc4)c(Br)c3)c2=O)=N1
• InChI: InChI=1S/C31H27BrN2O4S/c1-19(2)38-30(36)27-20(3)33-31-34(28(27)23-12-8-5-9-13-23)29(35)26(39-31)17-22-14-15-25(24(32)16-22)37-18-21-10-6-4-7-11-21/h4-17,19,28H,18H2,1-3H3
• InChIKey: BIHWYCOFQIXLHH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4038374) is propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2)n2c(sc(=Cc3ccc(OCc4ccccc4)c(Br)c3)c2=O)=N1.

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

The InChIKey is BIHWYCOFQIXLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrN2O4S/c1-19(2)38-30(36)27-20(3)33-31-34(28(27)23-12-8-5-9-13-23)29(35)26(39-31)17-22-14-15-25(24(32)16-22)37-18-21-10-6-4-7-11-21/h4-17,19,28H,18H2,1-3H3.

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

propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 603.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4038374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).