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

C18H17N3O5S3 — CID 41125498

IUPACN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17N3O5S3/c1-27-10-9-20-15-8-7-14(29(2,25)26)11-16(15)28-18(20)19-17(22)12-3-5-13(6-4-12)21(23)24/h3-8,11H,9-10H2,1-2H3/b19-18-
InChIKeyDCOSXOVJWDPWJF-HNENSFHCSA-N
MW451.55 g/mol
LogP3.12
Rot. Bonds6

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

N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (PubChem CID 41125498) has the molecular formula C18H17N3O5S3 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
PubChem CID41125498
Molecular FormulaC18H17N3O5S3
Molecular Weight451.55 g/mol
Exact Mass451.03
IUPAC NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17N3O5S3/c1-27-10-9-20-15-8-7-14(29(2,25)26)11-16(15)28-18(20)19-17(22)12-3-5-13(6-4-12)21(23)24/h3-8,11H,9-10H2,1-2H3/b19-18-
InChIKeyDCOSXOVJWDPWJF-HNENSFHCSA-N
XLogP3.12
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.12
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-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125515
4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125503
4-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 41125516
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 41125068
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 41364419
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43985159
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide
CID 42522910
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125541
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide (CID 41125498) is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is CSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
The InChIKey is DCOSXOVJWDPWJF-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O5S3/c1-27-10-9-20-15-8-7-14(29(2,25)26)11-16(15)28-18(20)19-17(22)12-3-5-13(6-4-12)21(23)24/h3-8,11H,9-10H2,1-2H3/b19-18-.
What are the key properties of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide?
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide has a molecular weight of 451.55 g/mol, XLogP of 3.12, 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-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide is sourced from PubChem (CID 41125498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).