2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid

C16H14N2O4S2 — CID 162657138

IUPAC2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid
SMILESCc1ccc(C(C(=O)Nc2nc3ccccc3s2)S(=O)(=O)O)cc1
InChIInChI=1S/C16H14N2O4S2/c1-10-6-8-11(9-7-10)14(24(20,21)22)15(19)18-16-17-12-4-2-3-5-13(12)23-16/h2-9,14H,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyCGIHSSPGGIXHSI-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.17
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid

2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid (PubChem CID 162657138) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid
PubChem CID162657138
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid
SMILESCc1ccc(C(C(=O)Nc2nc3ccccc3s2)S(=O)(=O)O)cc1
InChIInChI=1S/C16H14N2O4S2/c1-10-6-8-11(9-7-10)14(24(20,21)22)15(19)18-16-17-12-4-2-3-5-13(12)23-16/h2-9,14H,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyCGIHSSPGGIXHSI-UHFFFAOYSA-N
XLogP3.17
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 51309529
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-(1,3-benzothiazol-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 5211016
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
(2S)-N-(1,3-benzothiazol-2-yl)-2-(carbamoylamino)-3-methylbutanamide
CID 8928085

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid (CID 162657138) is 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid is Cc1ccc(C(C(=O)Nc2nc3ccccc3s2)S(=O)(=O)O)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid?
The InChIKey is CGIHSSPGGIXHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-10-6-8-11(9-7-10)14(24(20,21)22)15(19)18-16-17-12-4-2-3-5-13(12)23-16/h2-9,14H,1H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid?
2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid has a molecular weight of 362.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid is sourced from PubChem (CID 162657138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).