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

C10H9NO3S — CID 45077460

IUPACmethyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C10H9NO3S/c1-14-10(13)8(12)9-11-6-4-2-3-5-7(6)15-9/h2-5,8,12H,1H3
InChIKeyUPUIOUHJCRKMQE-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.50
Rot. Bonds2

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

methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate (PubChem CID 45077460) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
PubChem CID45077460
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Namemethyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C10H9NO3S/c1-14-10(13)8(12)9-11-6-4-2-3-5-7(6)15-9/h2-5,8,12H,1H3
InChIKeyUPUIOUHJCRKMQE-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

dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate
CID 117417547
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-[1-(1,3-benzothiazol-2-yl)ethylamino]oxyacetamide
CID 112672683
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
1,3-benzothiazol-2-yl-(4-methoxyphenyl)methanol
CID 647548
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
CID 77174878
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate (CID 45077460) is methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate is COC(=O)C(O)c1nc2ccccc2s1.
What is the InChIKey of methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate?
The InChIKey is UPUIOUHJCRKMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-14-10(13)8(12)9-11-6-4-2-3-5-7(6)15-9/h2-5,8,12H,1H3.
What are the key properties of methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate?
methyl 2-(1,3-benzothiazol-2-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-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 45077460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).