(2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H25ClN4O3S — CID 126145530

About (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126145530) has the molecular formula C31H25ClN4O3S and a molecular weight of 569.09 g/mol. Its IUPAC name is (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126145530
• Molecular Formula: C31H25ClN4O3S
• Molecular Weight: 569.09 g/mol
• Exact Mass: 568.13
• IUPAC Name: (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1
• InChI: InChI=1S/C31H25ClN4O3S/c1-17(2)35-23-12-8-7-11-22(23)25(29(35)38)27-30(39)36-26(19-13-15-20(32)16-14-19)24(18(3)33-31(36)40-27)28(37)34-21-9-5-4-6-10-21/h4-17,26H,1-3H3,(H,34,37)/b27-25+/t26-/m1/s1
• InChIKey: ANBZYPFTXRQOSJ-CJJGVWJISA-N
• XLogP: 4.65
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.09
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126145530) is (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C3/C(=O)N(C(C)C)c4ccccc43)c2=O)=N1.

What is the InChIKey of (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is ANBZYPFTXRQOSJ-CJJGVWJISA-N. The full InChI is InChI=1S/C31H25ClN4O3S/c1-17(2)35-23-12-8-7-11-22(23)25(29(35)38)27-30(39)36-26(19-13-15-20(32)16-14-19)24(18(3)33-31(36)40-27)28(37)34-21-9-5-4-6-10-21/h4-17,26H,1-3H3,(H,34,37)/b27-25+/t26-/m1/s1.

What are the key properties of (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 569.09 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126145530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).