ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H32ClN3O4S — CID 126036051

About ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126036051) has the molecular formula C31H32ClN3O4S and a molecular weight of 578.13 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126036051
• Molecular Formula: C31H32ClN3O4S
• Molecular Weight: 578.13 g/mol
• Exact Mass: 577.18
• IUPAC Name: ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cn(C(C)C)c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C31H32ClN3O4S/c1-6-10-23-27(30(37)39-7-2)28(22-16-20(32)13-14-25(22)38-5)35-29(36)26(40-31(35)33-23)15-19-17-34(18(3)4)24-12-9-8-11-21(19)24/h8-9,11-18,28H,6-7,10H2,1-5H3/b26-15+/t28-/m1/s1
• InChIKey: BWZKDPOTLGYDHF-JBDHCHCMSA-N
• XLogP: 5.78
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.13
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126036051) is ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cn(C(C)C)c4ccccc34)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BWZKDPOTLGYDHF-JBDHCHCMSA-N. The full InChI is InChI=1S/C31H32ClN3O4S/c1-6-10-23-27(30(37)39-7-2)28(22-16-20(32)13-14-25(22)38-5)35-29(36)26(40-31(35)33-23)15-19-17-34(18(3)4)24-12-9-8-11-21(19)24/h8-9,11-18,28H,6-7,10H2,1-5H3/b26-15+/t28-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 578.13 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126036051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).