1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole

C15H10N2O3S — CID 174533353

IUPAC1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole
SMILESO=C(O)c1nc2ccccc2s1.c1ccc2oncc2c1
InChIInChI=1S/C8H5NO2S.C7H5NO/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;1-2-4-7-6(3-1)5-8-9-7/h1-4H,(H,10,11);1-5H
InChIKeySYLLPTNAZAADAY-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.82
Rot. Bonds1

About 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole

1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole (PubChem CID 174533353) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole.

Molecular Properties

Compound Name1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole
PubChem CID174533353
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole
SMILESO=C(O)c1nc2ccccc2s1.c1ccc2oncc2c1
InChIInChI=1S/C8H5NO2S.C7H5NO/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;1-2-4-7-6(3-1)5-8-9-7/h1-4H,(H,10,11);1-5H
InChIKeySYLLPTNAZAADAY-UHFFFAOYSA-N
XLogP3.82
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide
CID 3308592
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
2-(1,3-benzothiazole-2-carbonylamino)-4-(2-phenylethyl)benzoic acid
CID 67342631
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261
N-(2-fluorophenyl)-1,3-benzothiazole-2-carboxamide
CID 5124389
N'-(benzenesulfonyl)-1,3-benzothiazole-2-carbohydrazide
CID 125485508
6-(4-phenylphenyl)-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid
CID 155391820

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole?
The IUPAC name of 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole (CID 174533353) is 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole.
What is the SMILES notation for 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole?
The canonical SMILES for 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole is O=C(O)c1nc2ccccc2s1.c1ccc2oncc2c1.
What is the InChIKey of 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole?
The InChIKey is SYLLPTNAZAADAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S.C7H5NO/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;1-2-4-7-6(3-1)5-8-9-7/h1-4H,(H,10,11);1-5H.
What are the key properties of 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole?
1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole has a molecular weight of 298.32 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole is sourced from PubChem (CID 174533353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).