propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H28BrN3O4S2 — CID 126126172

About propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126126172) has the molecular formula C33H28BrN3O4S2 and a molecular weight of 674.64 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126126172
• Molecular Formula: C33H28BrN3O4S2
• Molecular Weight: 674.64 g/mol
• Exact Mass: 673.07
• IUPAC Name: propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(Cc5ccccc5)c5ccc(Br)cc54)c(=O)n32)cc1
• InChI: InChI=1S/C33H28BrN3O4S2/c1-18(2)41-32(40)26-19(3)35-33-37(28(26)21-10-13-23(42-4)14-11-21)31(39)29(43-33)27-24-16-22(34)12-15-25(24)36(30(27)38)17-20-8-6-5-7-9-20/h5-16,18,28H,17H2,1-4H3/b29-27+/t28-/m0/s1
• InChIKey: RFNMIBNIWHGIIY-TXTDGAROSA-N
• XLogP: 5.59
• TPSA: 80.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126126172) is propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(Cc5ccccc5)c5ccc(Br)cc54)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RFNMIBNIWHGIIY-TXTDGAROSA-N. The full InChI is InChI=1S/C33H28BrN3O4S2/c1-18(2)41-32(40)26-19(3)35-33-37(28(26)21-10-13-23(42-4)14-11-21)31(39)29(43-33)27-24-16-22(34)12-15-25(24)36(30(27)38)17-20-8-6-5-7-9-20/h5-16,18,28H,17H2,1-4H3/b29-27+/t28-/m0/s1.

What are the key properties of propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 674.64 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126126172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).