(2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H26ClN3O4S — CID 124529706

About (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 124529706) has the molecular formula C31H26ClN3O4S and a molecular weight of 572.09 g/mol. Its IUPAC name is (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 124529706
• Molecular Formula: C31H26ClN3O4S
• Molecular Weight: 572.09 g/mol
• Exact Mass: 571.13
• IUPAC Name: (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc4c(cc3Cl)OCO4)c2=O)=N1
• InChI: InChI=1S/C31H26ClN3O4S/c1-17(2)19-9-11-20(12-10-19)28-27(29(36)34-22-7-5-4-6-8-22)18(3)33-31-35(28)30(37)26(40-31)14-21-13-24-25(15-23(21)32)39-16-38-24/h4-15,17,28H,16H2,1-3H3,(H,34,36)/b26-14-/t28-/m1/s1
• InChIKey: KJHCLVDXDGJLMQ-DQARITGZSA-N
• XLogP: 5.38
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.09
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 124529706) is (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc4c(cc3Cl)OCO4)c2=O)=N1.

What is the InChIKey of (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is KJHCLVDXDGJLMQ-DQARITGZSA-N. The full InChI is InChI=1S/C31H26ClN3O4S/c1-17(2)19-9-11-20(12-10-19)28-27(29(36)34-22-7-5-4-6-8-22)18(3)33-31-35(28)30(37)26(40-31)14-21-13-24-25(15-23(21)32)39-16-38-24/h4-15,17,28H,16H2,1-3H3,(H,34,36)/b26-14-/t28-/m1/s1.

What are the key properties of (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 572.09 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 124529706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).