2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid

C13H10N2O2S2 — CID 113278699

IUPAC2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(Nc1snc2ccccc12)c1cccs1
InChIInChI=1S/C13H10N2O2S2/c16-13(17)11(10-6-3-7-18-10)14-12-8-4-1-2-5-9(8)15-19-12/h1-7,11,14H,(H,16,17)
InChIKeyMQWIIBWZLUCMKU-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.60
Rot. Bonds4

About 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid

2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid (PubChem CID 113278699) has the molecular formula C13H10N2O2S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid
PubChem CID113278699
Molecular FormulaC13H10N2O2S2
Molecular Weight290.37 g/mol
Exact Mass290.02
IUPAC Name2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(Nc1snc2ccccc12)c1cccs1
InChIInChI=1S/C13H10N2O2S2/c16-13(17)11(10-6-3-7-18-10)14-12-8-4-1-2-5-9(8)15-19-12/h1-7,11,14H,(H,16,17)
InChIKeyMQWIIBWZLUCMKU-UHFFFAOYSA-N
XLogP3.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylquinolin-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284526
2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284483
ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate
CID 66355714
2-(methanesulfonamido)-2-thiophen-2-ylacetic acid
CID 79018787
2-formamido-2-thiophen-2-ylacetic acid
CID 21492681
N-(dicyclopropylmethyl)-2,1-benzothiazol-3-amine
CID 66355508
2-(benzylamino)-2-thiophen-2-ylacetic acid
CID 61346757
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115354802
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
(2R)-2-(oxamoylamino)-2-thiophen-2-ylacetic acid
CID 70554703
2-(4-sulfamoylanilino)-2-thiophen-2-ylacetic acid
CID 115284600

Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid (CID 113278699) is 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid is O=C(O)C(Nc1snc2ccccc12)c1cccs1.
What is the InChIKey of 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is MQWIIBWZLUCMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S2/c16-13(17)11(10-6-3-7-18-10)14-12-8-4-1-2-5-9(8)15-19-12/h1-7,11,14H,(H,16,17).
What are the key properties of 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid?
2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 290.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-ylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 113278699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).