N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide

C17H14N4O5S2 — CID 41125182

IUPACN-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H14N4O5S2/c1-27-9-8-19-14-7-6-13(21(25)26)10-15(14)28-17(19)18-16(22)11-2-4-12(5-3-11)20(23)24/h2-7,10H,8-9H2,1H3/b18-17-
InChIKeyLFCCSKMHZHDMQU-ZCXUNETKSA-N
MW418.46 g/mol
LogP3.62
Rot. Bonds6

About N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide

N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (PubChem CID 41125182) has the molecular formula C17H14N4O5S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
PubChem CID41125182
Molecular FormulaC17H14N4O5S2
Molecular Weight418.46 g/mol
Exact Mass418.04
IUPAC NameN-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H14N4O5S2/c1-27-9-8-19-14-7-6-13(21(25)26)10-15(14)28-17(19)18-16(22)11-2-4-12(5-3-11)20(23)24/h2-7,10H,8-9H2,1H3/b18-17-
InChIKeyLFCCSKMHZHDMQU-ZCXUNETKSA-N
XLogP3.62
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.62
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

N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178
3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 40699984
4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 41364419
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125933
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1,2-oxazole-5-carboxamide
CID 41180126
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
2-(2,5-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41342765
2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125276
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 30680386
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide
CID 42522910

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (CID 41125182) is N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is CSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The InChIKey is LFCCSKMHZHDMQU-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H14N4O5S2/c1-27-9-8-19-14-7-6-13(21(25)26)10-15(14)28-17(19)18-16(22)11-2-4-12(5-3-11)20(23)24/h2-7,10H,8-9H2,1H3/b18-17-.
What are the key properties of N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide has a molecular weight of 418.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is sourced from PubChem (CID 41125182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).