2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide

C17H16N2S2 — CID 703550

IUPAC2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
SMILESCCN1C(=CC(=S)Nc2ccccc2)Sc2ccccc21
InChIInChI=1S/C17H16N2S2/c1-2-19-14-10-6-7-11-15(14)21-17(19)12-16(20)18-13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,18,20)
InChIKeyHPEMMDGYVADACB-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.90
Rot. Bonds3

About 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide

2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide (PubChem CID 703550) has the molecular formula C17H16N2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide.

Molecular Properties

Compound Name2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
PubChem CID703550
Molecular FormulaC17H16N2S2
Molecular Weight312.46 g/mol
Exact Mass312.08
IUPAC Name2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
SMILESCCN1C(=CC(=S)Nc2ccccc2)Sc2ccccc21
InChIInChI=1S/C17H16N2S2/c1-2-19-14-10-6-7-11-15(14)21-17(19)12-16(20)18-13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,18,20)
InChIKeyHPEMMDGYVADACB-UHFFFAOYSA-N
XLogP4.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine
CID 131666678
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
CID 69167039
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
CID 177478626
(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 89138526
2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid
CID 173136901
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone
CID 70375342
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
CID 76835307
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide?
The IUPAC name of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide (CID 703550) is 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide.
What is the SMILES notation for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide?
The canonical SMILES for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide is CCN1C(=CC(=S)Nc2ccccc2)Sc2ccccc21.
What is the InChIKey of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide?
The InChIKey is HPEMMDGYVADACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S2/c1-2-19-14-10-6-7-11-15(14)21-17(19)12-16(20)18-13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,18,20).
What are the key properties of 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide?
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide has a molecular weight of 312.46 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide is sourced from PubChem (CID 703550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).