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

About (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126103833) has the molecular formula C31H28N4O7S and a molecular weight of 600.65 g/mol. Its IUPAC name is (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID	126103833
Molecular Formula	C31H28N4O7S
Molecular Weight	600.65 g/mol
Exact Mass	600.17
IUPAC Name	(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)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/c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
InChI	InChI=1S/C31H28N4O7S/c1-5-33(6-2)30(37)26-17(3)32-31-34(28(26)27-20-10-8-7-9-18(20)11-12-22(27)40-4)29(36)25(43-31)14-19-13-23-24(42-16-41-23)15-21(19)35(38)39/h7-15,28H,5-6,16H2,1-4H3/b25-14+/t28-/m1/s1
InChIKey	NJNOMJWZPIDQRP-KWXRMHBDSA-N
XLogP	3.90
TPSA	125.50 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126103833) is (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)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-[(6-nitro-1,3-benzodioxol-5-yl)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-[(6-nitro-1,3-benzodioxol-5-yl)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/c3cc4c(cc3[N+](=O)[O-])OCO4)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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is NJNOMJWZPIDQRP-KWXRMHBDSA-N. The full InChI is InChI=1S/C31H28N4O7S/c1-5-33(6-2)30(37)26-17(3)32-31-34(28(26)27-20-10-8-7-9-18(20)11-12-22(27)40-4)29(36)25(43-31)14-19-13-23-24(42-16-41-23)15-21(19)35(38)39/h7-15,28H,5-6,16H2,1-4H3/b25-14+/t28-/m1/s1.

What are the key properties of (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 600.65 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126103833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).