2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid

C10H7NO3S2 — CID 19772402

IUPAC2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(S)Cc1nc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C10H7NO3S2/c12-9(15)4-8-11-6-3-5(10(13)14)1-2-7(6)16-8/h1-3H,4H2,(H,12,15)(H,13,14)
InChIKeyLAZUHUUYHRJJRX-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.99
Rot. Bonds3

About 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid

2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid (PubChem CID 19772402) has the molecular formula C10H7NO3S2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid
PubChem CID19772402
Molecular FormulaC10H7NO3S2
Molecular Weight253.30 g/mol
Exact Mass252.99
IUPAC Name2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(S)Cc1nc2cc(C(=O)O)ccc2s1
InChIInChI=1S/C10H7NO3S2/c12-9(15)4-8-11-6-3-5(10(13)14)1-2-7(6)16-8/h1-3H,4H2,(H,12,15)(H,13,14)
InChIKeyLAZUHUUYHRJJRX-UHFFFAOYSA-N
XLogP1.99
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
2-(methylamino)-1,3-benzothiazole-5-carboxylic acid
CID 18377605
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
1-(2-ethyl-1,3-benzothiazol-5-yl)ethanone
CID 84673454
2-(1-aminopropyl)-1,3-benzothiazole-5-carboxylic acid
CID 82389190
4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470399
3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 143975868
3-[3-oxo-4-(5-phenyl-1,3-benzothiazol-2-yl)butyl]benzoic acid
CID 58470165
2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
2-(5-methylfuran-2-yl)-1,3-benzothiazole-5-carboxylic acid
CID 12060395
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470208

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid (CID 19772402) is 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid is O=C(S)Cc1nc2cc(C(=O)O)ccc2s1.
What is the InChIKey of 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is LAZUHUUYHRJJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S2/c12-9(15)4-8-11-6-3-5(10(13)14)1-2-7(6)16-8/h1-3H,4H2,(H,12,15)(H,13,14).
What are the key properties of 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid?
2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-sulfanylethyl)-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 19772402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).