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

C37H34N4O5S2 — CID 126096911

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

(2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126096911) has the molecular formula C37H34N4O5S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is (2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126096911
• Molecular Formula: C37H34N4O5S2
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.20
• IUPAC Name: (2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-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(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C37H34N4O5S2/c1-6-39(7-2)36(43)32-23(4)38-37-40(34(32)33-27-11-9-8-10-25(27)15-18-29(33)46-5)35(42)31(48-37)21-24-14-19-30(28(20-24)41(44)45)47-26-16-12-22(3)13-17-26/h8-21,34H,6-7H2,1-5H3/b31-21-/t34-/m1/s1
• InChIKey: REBJJCRFRDYCDQ-FUAQWRKOSA-N
• XLogP: 6.63
• TPSA: 107.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126096911) is (2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-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(Sc4ccc(C)cc4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is REBJJCRFRDYCDQ-FUAQWRKOSA-N. The full InChI is InChI=1S/C37H34N4O5S2/c1-6-39(7-2)36(43)32-23(4)38-37-40(34(32)33-27-11-9-8-10-25(27)15-18-29(33)46-5)35(42)31(48-37)21-24-14-19-30(28(20-24)41(44)45)47-26-16-12-22(3)13-17-26/h8-21,34H,6-7H2,1-5H3/b31-21-/t34-/m1/s1.

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

(2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 678.84 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126096911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).