(2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C29H21ClN4O3S — CID 126122558

About (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126122558) has the molecular formula C29H21ClN4O3S and a molecular weight of 541.03 g/mol. Its IUPAC name is (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126122558
• Molecular Formula: C29H21ClN4O3S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.10
• IUPAC Name: (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-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)c4ccccc43)c2=O)=N1
• InChI: InChI=1S/C29H21ClN4O3S/c1-16-22(26(35)32-19-8-4-3-5-9-19)24(17-12-14-18(30)15-13-17)34-28(37)25(38-29(34)31-16)23-20-10-6-7-11-21(20)33(2)27(23)36/h3-15,24H,1-2H3,(H,32,35)/b25-23-/t24-/m0/s1
• InChIKey: MCKVURKGNNTSRJ-MYXKAAJQSA-N
• XLogP: 3.87
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126122558) is (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-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)c4ccccc43)c2=O)=N1.

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

The InChIKey is MCKVURKGNNTSRJ-MYXKAAJQSA-N. The full InChI is InChI=1S/C29H21ClN4O3S/c1-16-22(26(35)32-19-8-4-3-5-9-19)24(17-12-14-18(30)15-13-17)34-28(37)25(38-29(34)31-16)23-20-10-6-7-11-21(20)33(2)27(23)36/h3-15,24H,1-2H3,(H,32,35)/b25-23-/t24-/m0/s1.

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

(2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 541.03 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126122558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).