(2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H26Cl2N4O4S2 — CID 126102295

About (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126102295) has the molecular formula C31H26Cl2N4O4S2 and a molecular weight of 653.61 g/mol. Its IUPAC name is (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126102295
• Molecular Formula: C31H26Cl2N4O4S2
• Molecular Weight: 653.61 g/mol
• Exact Mass: 652.08
• IUPAC Name: (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H26Cl2N4O4S2/c1-4-35(5-2)30(39)27-18(3)34-31-36(28(27)20-7-9-21(32)10-8-20)29(38)26(43-31)17-19-6-15-25(24(16-19)37(40)41)42-23-13-11-22(33)12-14-23/h6-17,28H,4-5H2,1-3H3/b26-17-/t28-/m1/s1
• InChIKey: BXHFSNMDVVYESW-YNMQQHPQSA-N
• XLogP: 6.47
• TPSA: 97.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126102295) is (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is BXHFSNMDVVYESW-YNMQQHPQSA-N. The full InChI is InChI=1S/C31H26Cl2N4O4S2/c1-4-35(5-2)30(39)27-18(3)34-31-36(28(27)20-7-9-21(32)10-8-20)29(38)26(43-31)17-19-6-15-25(24(16-19)37(40)41)42-23-13-11-22(33)12-14-23/h6-17,28H,4-5H2,1-3H3/b26-17-/t28-/m1/s1.

What are the key properties of (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 653.61 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126102295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).