4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile

C17H13N3OS2 — CID 71732701

IUPAC4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CSc1ccccc1N)c1nc2ccccc2s1
InChIInChI=1S/C17H13N3OS2/c18-9-11(17-20-13-6-2-4-8-16(13)23-17)14(21)10-22-15-7-3-1-5-12(15)19/h1-8,11H,10,19H2
InChIKeyOADNFJLAJSKGNW-UHFFFAOYSA-N
MW339.45 g/mol
LogP3.85
Rot. Bonds5

About 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile

4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile (PubChem CID 71732701) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
PubChem CID71732701
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC Name4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CSc1ccccc1N)c1nc2ccccc2s1
InChIInChI=1S/C17H13N3OS2/c18-9-11(17-20-13-6-2-4-8-16(13)23-17)14(21)10-22-15-7-3-1-5-12(15)19/h1-8,11H,10,19H2
InChIKeyOADNFJLAJSKGNW-UHFFFAOYSA-N
XLogP3.85
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
CID 7712777
4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
CID 4826206
2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 47079389
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile
CID 94195968
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile (CID 71732701) is 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile is N#CC(C(=O)CSc1ccccc1N)c1nc2ccccc2s1.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is OADNFJLAJSKGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c18-9-11(17-20-13-6-2-4-8-16(13)23-17)14(21)10-22-15-7-3-1-5-12(15)19/h1-8,11H,10,19H2.
What are the key properties of 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile?
4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 339.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 71732701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).