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

C19H19N3O5S3 — CID 42522910

IUPACN-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide
SMILESCSCCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H19N3O5S3/c1-28-10-9-21-16-8-5-14(22(24)25)12-17(16)29-19(21)20-18(23)11-13-3-6-15(7-4-13)30(2,26)27/h3-8,12H,9-11H2,1-2H3/b20-19-
InChIKeyBUKIBBLUMFFJML-VXPUYCOJSA-N
MW465.58 g/mol
LogP3.05
Rot. Bonds7

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

N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 42522910) has the molecular formula C19H19N3O5S3 and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID42522910
Molecular FormulaC19H19N3O5S3
Molecular Weight465.58 g/mol
Exact Mass465.05
IUPAC NameN-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide
SMILESCSCCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H19N3O5S3/c1-28-10-9-21-16-8-5-14(22(24)25)12-17(16)29-19(21)20-18(23)11-13-3-6-15(7-4-13)30(2,26)27/h3-8,12H,9-11H2,1-2H3/b20-19-
InChIKeyBUKIBBLUMFFJML-VXPUYCOJSA-N
XLogP3.05
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.05
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-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 42525188
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178
2-(2,5-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41342765
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125276
2-(4-chlorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125261
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 41125516
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 41125068
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1,2-oxazole-5-carboxamide
CID 41180126

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide (CID 42522910) is N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide is CSCCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is BUKIBBLUMFFJML-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O5S3/c1-28-10-9-21-16-8-5-14(22(24)25)12-17(16)29-19(21)20-18(23)11-13-3-6-15(7-4-13)30(2,26)27/h3-8,12H,9-11H2,1-2H3/b20-19-.
What are the key properties of N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide?
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 465.58 g/mol, XLogP of 3.05, 7 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]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 42522910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).