propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H25BrClN3O5S — CID 126152455

About propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126152455) has the molecular formula C28H25BrClN3O5S and a molecular weight of 630.95 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126152455
• Molecular Formula: C28H25BrClN3O5S
• Molecular Weight: 630.95 g/mol
• Exact Mass: 629.04
• IUPAC Name: propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2cc(Br)ccc21
• InChI: InChI=1S/C28H25BrClN3O5S/c1-6-32-19-9-7-15(29)11-17(19)22(25(32)34)24-26(35)33-23(18-12-16(30)8-10-20(18)37-5)21(27(36)38-13(2)3)14(4)31-28(33)39-24/h7-13,23H,6H2,1-5H3/b24-22-/t23-/m0/s1
• InChIKey: REEDQLQZTOYOIU-FEYWKWKCSA-N
• XLogP: 4.35
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.95
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126152455) is propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2cc(Br)ccc21.

What is the InChIKey of propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is REEDQLQZTOYOIU-FEYWKWKCSA-N. The full InChI is InChI=1S/C28H25BrClN3O5S/c1-6-32-19-9-7-15(29)11-17(19)22(25(32)34)24-26(35)33-23(18-12-16(30)8-10-20(18)37-5)21(27(36)38-13(2)3)14(4)31-28(33)39-24/h7-13,23H,6H2,1-5H3/b24-22-/t23-/m0/s1.

What are the key properties of propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 630.95 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126152455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).