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

C31H27ClN4O4S2 — CID 126096261

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

(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126096261) has the molecular formula C31H27ClN4O4S2 and a molecular weight of 619.17 g/mol. Its IUPAC name is (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126096261
• Molecular Formula: C31H27ClN4O4S2
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.12
• IUPAC Name: (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Sc3ccccc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H27ClN4O4S2/c1-4-34(5-2)30(38)27-19(3)33-31-35(28(27)20-11-13-22(32)14-12-20)29(37)26(42-31)18-21-17-23(36(39)40)15-16-25(21)41-24-9-7-6-8-10-24/h6-18,28H,4-5H2,1-3H3/b26-18-/t28-/m1/s1
• InChIKey: PBPVVRDWJAZBKK-FHMSYZJOSA-N
• XLogP: 5.82
• TPSA: 97.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	5.82
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)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126096261) is (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Sc3ccccc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is PBPVVRDWJAZBKK-FHMSYZJOSA-N. The full InChI is InChI=1S/C31H27ClN4O4S2/c1-4-34(5-2)30(38)27-19(3)33-31-35(28(27)20-11-13-22(32)14-12-20)29(37)26(42-31)18-21-17-23(36(39)40)15-16-25(21)41-24-9-7-6-8-10-24/h6-18,28H,4-5H2,1-3H3/b26-18-/t28-/m1/s1.

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

(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 619.17 g/mol, XLogP of 5.82, 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)-N,N-diethyl-7-methyl-2-[(5-nitro-2-phenylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126096261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).