(2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C30H27N5O8S — CID 126107777

About (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126107777) has the molecular formula C30H27N5O8S and a molecular weight of 617.64 g/mol. Its IUPAC name is (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126107777
• Molecular Formula: C30H27N5O8S
• Molecular Weight: 617.64 g/mol
• Exact Mass: 617.16
• IUPAC Name: (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-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/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C30H27N5O8S/c1-5-32(6-2)29(38)24-16(3)31-30-33(26(24)25-20-10-8-7-9-17(20)11-12-22(25)43-4)28(37)23(44-30)14-18-13-19(34(39)40)15-21(27(18)36)35(41)42/h7-15,26,36H,5-6H2,1-4H3/b23-14+/t26-/m0/s1
• InChIKey: YGAVMAUYFMOYMC-QTQKINJDSA-N
• XLogP: 3.79
• TPSA: 170.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126107777) is (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-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/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

What is the InChIKey of (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is YGAVMAUYFMOYMC-QTQKINJDSA-N. The full InChI is InChI=1S/C30H27N5O8S/c1-5-32(6-2)29(38)24-16(3)31-30-33(26(24)25-20-10-8-7-9-17(20)11-12-22(25)43-4)28(37)23(44-30)14-18-13-19(34(39)40)15-21(27(18)36)35(41)42/h7-15,26,36H,5-6H2,1-4H3/b23-14+/t26-/m0/s1.

What are the key properties of (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 617.64 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126107777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).