(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C30H28N4O5S — CID 126106451

About (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126106451) has the molecular formula C30H28N4O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126106451
• Molecular Formula: C30H28N4O5S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.18
• IUPAC Name: (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)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/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C30H28N4O5S/c1-5-32(6-2)29(36)25-18(3)31-30-33(27(25)26-22-10-8-7-9-20(22)13-16-23(26)39-4)28(35)24(40-30)17-19-11-14-21(15-12-19)34(37)38/h7-17,27H,5-6H2,1-4H3/b24-17+/t27-/m1/s1
• InChIKey: UVOXVCYUOXTZHH-QEYQTOMISA-N
• XLogP: 4.17
• TPSA: 107.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	4.17
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 (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126106451) is (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)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/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

What is the InChIKey of (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is UVOXVCYUOXTZHH-QEYQTOMISA-N. The full InChI is InChI=1S/C30H28N4O5S/c1-5-32(6-2)29(36)25-18(3)31-30-33(27(25)26-22-10-8-7-9-20(22)13-16-23(26)39-4)28(35)24(40-30)17-19-11-14-21(15-12-19)34(37)38/h7-17,27H,5-6H2,1-4H3/b24-17+/t27-/m1/s1.

What are the key properties of (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126106451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).