2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide

C9H8N2OS2 — CID 81434584

IUPAC2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
SMILESNC(=S)Cn1sc2ccccc2c1=O
InChIInChI=1S/C9H8N2OS2/c10-8(13)5-11-9(12)6-3-1-2-4-7(6)14-11/h1-4H,5H2,(H2,10,13)
InChIKeySALGMVLVZQYSBE-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.35
Rot. Bonds2

About 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide

2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide (PubChem CID 81434584) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
PubChem CID81434584
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC Name2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
SMILESNC(=S)Cn1sc2ccccc2c1=O
InChIInChI=1S/C9H8N2OS2/c10-8(13)5-11-9(12)6-3-1-2-4-7(6)14-11/h1-4H,5H2,(H2,10,13)
InChIKeySALGMVLVZQYSBE-UHFFFAOYSA-N
XLogP1.35
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
CID 138578978
N-(2-hydroxyphenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 52900723
N-(2-methylphenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 44968084
(3-oxo-1,2-benzothiazol-2-yl)thiourea
CID 170327739
(E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 13321912
2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one
CID 67813078
2-benzyl-4-oxo-5-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
CID 58466360
2-prop-2-ynyl-1,2-benzothiazol-3-one
CID 53315389
2-(2,2-dimethylpropyl)-1,2-benzothiazol-3-one
CID 59860472
2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one
CID 115306386
2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
CID 81435653
2-(3-hydroxy-2,2-dimethylpropyl)-1,2-benzothiazol-3-one
CID 104550664

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide?
The IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide (CID 81434584) is 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide.
What is the SMILES notation for 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide?
The canonical SMILES for 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide is NC(=S)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide?
The InChIKey is SALGMVLVZQYSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c10-8(13)5-11-9(12)6-3-1-2-4-7(6)14-11/h1-4H,5H2,(H2,10,13).
What are the key properties of 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide?
2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide has a molecular weight of 224.31 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide is sourced from PubChem (CID 81434584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).