ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30ClN3O7S — CID 126394748

About ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126394748) has the molecular formula C31H30ClN3O7S and a molecular weight of 624.12 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126394748
• Molecular Formula: C31H30ClN3O7S
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.15
• IUPAC Name: ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-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(=C3\C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1
• InChI: InChI=1S/C31H30ClN3O7S/c1-5-10-20-25(30(39)42-7-3)26(19-15-17(32)13-14-22(19)40-4)35-29(38)27(43-31(35)33-20)24-18-11-8-9-12-21(18)34(28(24)37)16-23(36)41-6-2/h8-9,11-15,26H,5-7,10,16H2,1-4H3/b27-24-/t26-/m1/s1
• InChIKey: SZNULQKIQMSADN-JRXCRPKVSA-N
• XLogP: 3.52
• TPSA: 116.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126394748) is ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-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(=C3\C(=O)N(CC(=O)OCC)c4ccccc43)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SZNULQKIQMSADN-JRXCRPKVSA-N. The full InChI is InChI=1S/C31H30ClN3O7S/c1-5-10-20-25(30(39)42-7-3)26(19-15-17(32)13-14-22(19)40-4)35-29(38)27(43-31(35)33-20)24-18-11-8-9-12-21(18)34(28(24)37)16-23(36)41-6-2/h8-9,11-15,26H,5-7,10,16H2,1-4H3/b27-24-/t26-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 624.12 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126394748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).