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

C9H11NO2S — CID 84667789

IUPAC2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
SMILESO=C(O)CC1CCc2ncsc2C1
InChIInChI=1S/C9H11NO2S/c11-9(12)4-6-1-2-7-8(3-6)13-5-10-7/h5-6H,1-4H2,(H,11,12)
InChIKeyQQRPYJZWUKXVCA-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.72
Rot. Bonds2

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

2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid (PubChem CID 84667789) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
PubChem CID84667789
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
SMILESO=C(O)CC1CCc2ncsc2C1
InChIInChI=1S/C9H11NO2S/c11-9(12)4-6-1-2-7-8(3-6)13-5-10-7/h5-6H,1-4H2,(H,11,12)
InChIKeyQQRPYJZWUKXVCA-UHFFFAOYSA-N
XLogP1.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 45121902
(6S)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 86316863
2-(2-chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
CID 84695210
N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680621
azepan-1-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 110680620
N,N'-diethyl-N,N'-bis(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)ethane-1,2-diamine
CID 42602908
2-(2-methyl-5,6,7,8-tetrahydroquinazolin-7-yl)acetic acid
CID 82396006
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 110680552
2-(3-methylidenecyclopentyl)acetic acid
CID 55303837
2-(2-cyclopropyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)acetic acid
CID 83864743
3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)propanoic acid
CID 82096765
2-(2,3-dimethyl-4,5,6,7-tetrahydrobenzimidazol-5-yl)acetic acid
CID 82395345

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid (CID 84667789) is 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid is O=C(O)CC1CCc2ncsc2C1.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid?
The InChIKey is QQRPYJZWUKXVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(12)4-6-1-2-7-8(3-6)13-5-10-7/h5-6H,1-4H2,(H,11,12).
What are the key properties of 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid?
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid has a molecular weight of 197.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid is sourced from PubChem (CID 84667789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).