2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid

C9H10ClNO2S — CID 84695210

IUPAC2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
SMILESO=C(O)CC1CCc2nc(Cl)sc2C1
InChIInChI=1S/C9H10ClNO2S/c10-9-11-6-2-1-5(4-8(12)13)3-7(6)14-9/h5H,1-4H2,(H,12,13)
InChIKeyWLZNNDJJKAEDFH-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.38
Rot. Bonds2

About 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid

2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid (PubChem CID 84695210) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
PubChem CID84695210
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
SMILESO=C(O)CC1CCc2nc(Cl)sc2C1
InChIInChI=1S/C9H10ClNO2S/c10-9-11-6-2-1-5(4-8(12)13)3-7(6)14-9/h5H,1-4H2,(H,12,13)
InChIKeyWLZNNDJJKAEDFH-UHFFFAOYSA-N
XLogP2.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
CID 84667789
6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 174680011
6-tert-butyl-2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 47003540
3-[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-1,1,1-trifluoropropan-2-one
CID 159865889
2-chloro-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 62943470
2-(2,3-dimethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)acetic acid
CID 82395345
2-(2-cyclopropyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)acetic acid
CID 83864743
2-(3-methylidenecyclopentyl)acetic acid
CID 55303837
3-(6-fluoro-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanoic acid
CID 105486509
1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone
CID 63526150
6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 62927739
2-(2-methyl-5,6,7,8-tetrahydroquinazolin-7-yl)acetic acid
CID 82396006

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid?
The IUPAC name of 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid (CID 84695210) is 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid.
What is the SMILES notation for 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid?
The canonical SMILES for 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid is O=C(O)CC1CCc2nc(Cl)sc2C1.
What is the InChIKey of 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid?
The InChIKey is WLZNNDJJKAEDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c10-9-11-6-2-1-5(4-8(12)13)3-7(6)14-9/h5H,1-4H2,(H,12,13).
What are the key properties of 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid?
2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid has a molecular weight of 231.70 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid is sourced from PubChem (CID 84695210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).