(2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate

C15H12N2O3S — CID 19088744

IUPAC(2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C(OCC(O)c1ccccc1)c1cccc2nnsc12
InChIInChI=1S/C15H12N2O3S/c18-13(10-5-2-1-3-6-10)9-20-15(19)11-7-4-8-12-14(11)21-17-16-12/h1-8,13,18H,9H2
InChIKeyOBJJUPMMLVNYEE-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.58
Rot. Bonds4

About (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate

(2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate (PubChem CID 19088744) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate
PubChem CID19088744
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name(2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate
SMILESO=C(OCC(O)c1ccccc1)c1cccc2nnsc12
InChIInChI=1S/C15H12N2O3S/c18-13(10-5-2-1-3-6-10)9-20-15(19)11-7-4-8-12-14(11)21-17-16-12/h1-8,13,18H,9H2
InChIKeyOBJJUPMMLVNYEE-UHFFFAOYSA-N
XLogP2.58
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

naphthalen-1-ylmethyl 1,2,3-benzothiadiazole-7-carboxylate
CID 22403369
2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate
CID 19088739
methanethioyl 1,2,3-benzothiadiazole-7-carboxylate
CID 21192882
1,2,3-benzothiadiazole-7-carbonyl bromide
CID 22123562
N-phenyl-1,2,3-benzothiadiazole-7-carboxamide
CID 22403366
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
(2H)iodane;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
CID 159390783
(2-hydroxy-2-phenylethyl) 2,4,6-tri(propan-2-yl)benzoate
CID 25271023
[(2S)-2-amino-2-phenylethyl] 2-aminobenzoate
CID 11747228
2-[1,2,3-benzothiadiazol-7-yl(hydroxy)methylidene]-5-propan-2-ylcyclohexane-1,3-dione
CID 19793421
ethane;7-methyl-1,2,3-benzothiadiazole
CID 145493236
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate?
The IUPAC name of (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate (CID 19088744) is (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate.
What is the SMILES notation for (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate?
The canonical SMILES for (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate is O=C(OCC(O)c1ccccc1)c1cccc2nnsc12.
What is the InChIKey of (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate?
The InChIKey is OBJJUPMMLVNYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c18-13(10-5-2-1-3-6-10)9-20-15(19)11-7-4-8-12-14(11)21-17-16-12/h1-8,13,18H,9H2.
What are the key properties of (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate?
(2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-phenylethyl) 1,2,3-benzothiadiazole-7-carboxylate is sourced from PubChem (CID 19088744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).