methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate

C10H9NO3S — CID 117319556

IUPACmethyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cccc2scnc12
InChIInChI=1S/C10H9NO3S/c1-14-10(13)9(12)6-3-2-4-7-8(6)11-5-15-7/h2-5,9,12H,1H3
InChIKeyGZAPMCXLRPWALQ-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.50
Rot. Bonds2

About methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate

methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate (PubChem CID 117319556) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate
PubChem CID117319556
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Namemethyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cccc2scnc12
InChIInChI=1S/C10H9NO3S/c1-14-10(13)9(12)6-3-2-4-7-8(6)11-5-15-7/h2-5,9,12H,1H3
InChIKeyGZAPMCXLRPWALQ-UHFFFAOYSA-N
XLogP1.50
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-2-quinolin-8-ylacetate
CID 63968731
methyl 2-hydroxy-2-(2-methoxy-1,3-benzoxazol-4-yl)acetate
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methyl 2-hydroxy-2-(2-methyl-3-pyridinyl)acetate
CID 57017613
methyl 2-(3-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 106644466
ethane;methyl 2-(1,2-dimethylbenzimidazol-4-yl)-2-hydroxyacetate
CID 90870116
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
2-(1,3-benzothiazol-4-yloxy)propanoic acid
CID 82190108
methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate
CID 117328833
methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate
CID 117108610
methyl 2-hydroxy-2-(3-methoxy-2-propan-2-ylphenyl)acetate
CID 117349063

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate (CID 117319556) is methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate is COC(=O)C(O)c1cccc2scnc12.
What is the InChIKey of methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate?
The InChIKey is GZAPMCXLRPWALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-14-10(13)9(12)6-3-2-4-7-8(6)11-5-15-7/h2-5,9,12H,1H3.
What are the key properties of methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate?
methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate has a molecular weight of 223.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazol-4-yl)-2-hydroxyacetate is sourced from PubChem (CID 117319556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).