propan-2-yl (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H28ClN3O4S2 — CID 126394276

About propan-2-yl (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126394276) has the molecular formula C33H28ClN3O4S2 and a molecular weight of 630.19 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-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 (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126394276
• Molecular Formula: C33H28ClN3O4S2
• Molecular Weight: 630.19 g/mol
• Exact Mass: 629.12
• IUPAC Name: propan-2-yl (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-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(Cc5ccc(Cl)cc5)c5ccccc54)c(=O)n32)cc1
• InChI: InChI=1S/C33H28ClN3O4S2/c1-18(2)41-32(40)26-19(3)35-33-37(28(26)21-11-15-23(42-4)16-12-21)31(39)29(43-33)27-24-7-5-6-8-25(24)36(30(27)38)17-20-9-13-22(34)14-10-20/h5-16,18,28H,17H2,1-4H3/b29-27-/t28-/m1/s1
• InChIKey: ROUGMEGKGOOCKO-PGFYKJRFSA-N
• XLogP: 5.48
• 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	630.19
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-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 (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126394276) is propan-2-yl (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-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 (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-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 (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-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(Cc5ccc(Cl)cc5)c5ccccc54)c(=O)n32)cc1.

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

The InChIKey is ROUGMEGKGOOCKO-PGFYKJRFSA-N. The full InChI is InChI=1S/C33H28ClN3O4S2/c1-18(2)41-32(40)26-19(3)35-33-37(28(26)21-11-15-23(42-4)16-12-21)31(39)29(43-33)27-24-7-5-6-8-25(24)36(30(27)38)17-20-9-13-22(34)14-10-20/h5-16,18,28H,17H2,1-4H3/b29-27-/t28-/m1/s1.

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

propan-2-yl (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-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 630.19 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z,5R)-2-[1-[(4-chlorophenyl)methyl]-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 126394276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).