N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide

C15H14N4O5S — CID 16880019

IUPACN-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc(C)no2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H14N4O5S/c1-9-7-12(24-17-9)14(20)16-15-18(5-6-23-2)11-4-3-10(19(21)22)8-13(11)25-15/h3-4,7-8H,5-6H2,1-2H3/b16-15-
InChIKeyVSDAYSSENGNIAQ-NXVVXOECSA-N
MW362.37 g/mol
LogP2.29
Rot. Bonds5

About N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide

N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 16880019) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID16880019
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC NameN-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc(C)no2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H14N4O5S/c1-9-7-12(24-17-9)14(20)16-15-18(5-6-23-2)11-4-3-10(19(21)22)8-13(11)25-15/h3-4,7-8H,5-6H2,1-2H3/b16-15-
InChIKeyVSDAYSSENGNIAQ-NXVVXOECSA-N
XLogP2.29
TPSA112.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880091
ethyl 3-(2-methoxyethyl)-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 16880013
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 5223544
3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide
CID 43938547
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880036
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3605292
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
2-(2,4-dimethylphenyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 40697869
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16880042
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880033
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880162

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide (CID 16880019) is N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide is COCCn1/c(=N/C(=O)c2cc(C)no2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is VSDAYSSENGNIAQ-NXVVXOECSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-9-7-12(24-17-9)14(20)16-15-18(5-6-23-2)11-4-3-10(19(21)22)8-13(11)25-15/h3-4,7-8H,5-6H2,1-2H3/b16-15-.
What are the key properties of N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide?
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 362.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16880019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).