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

C35H25ClN4O3S — CID 126392595

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

(2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126392595) has the molecular formula C35H25ClN4O3S and a molecular weight of 617.13 g/mol. Its IUPAC name is (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126392595
• Molecular Formula: C35H25ClN4O3S
• Molecular Weight: 617.13 g/mol
• Exact Mass: 616.13
• IUPAC Name: (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c2=O)=N1
• InChI: InChI=1S/C35H25ClN4O3S/c1-21-28(32(41)38-25-12-6-3-7-13-25)30(23-10-4-2-5-11-23)40-34(43)31(44-35(40)37-21)29-26-14-8-9-15-27(26)39(33(29)42)20-22-16-18-24(36)19-17-22/h2-19,30H,20H2,1H3,(H,38,41)/b31-29+/t30-/m0/s1
• InChIKey: KAYOLQRWVJMVFM-QMMFTLRZSA-N
• XLogP: 5.44
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.13
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126392595) is (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c2=O)=N1.

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

The InChIKey is KAYOLQRWVJMVFM-QMMFTLRZSA-N. The full InChI is InChI=1S/C35H25ClN4O3S/c1-21-28(32(41)38-25-12-6-3-7-13-25)30(23-10-4-2-5-11-23)40-34(43)31(44-35(40)37-21)29-26-14-8-9-15-27(26)39(33(29)42)20-22-16-18-24(36)19-17-22/h2-19,30H,20H2,1H3,(H,38,41)/b31-29+/t30-/m0/s1.

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

(2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 617.13 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126392595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).