2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid

C12H7N3O3S — CID 166231678

IUPAC2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(/C=C/c3csnn3)oc2c1
InChIInChI=1S/C12H7N3O3S/c16-12(17)7-1-3-9-10(5-7)18-11(13-9)4-2-8-6-19-15-14-8/h1-6H,(H,16,17)/b4-2+
InChIKeyQKVUTEPWVUZYAX-DUXPYHPUSA-N
MW273.27 g/mol
LogP2.55
Rot. Bonds3

About 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid

2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 166231678) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID166231678
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(/C=C/c3csnn3)oc2c1
InChIInChI=1S/C12H7N3O3S/c16-12(17)7-1-3-9-10(5-7)18-11(13-9)4-2-8-6-19-15-14-8/h1-6H,(H,16,17)/b4-2+
InChIKeyQKVUTEPWVUZYAX-DUXPYHPUSA-N
XLogP2.55
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(E)-2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
CID 21276304
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
4-[2-(5,6-dimethyl-1,3-benzoxazol-2-yl)ethenyl]benzoic acid
CID 54343451
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357317
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-[(E)-hydroxyiminomethyl]-1,3-benzoxazole-5-carboxylic acid
CID 136948222
2-(3-methyl-1,2-oxazol-5-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357611
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116689956
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357319
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690721
5-chloro-2-[(E)-2-(thiadiazol-4-yl)ethenyl]quinolin-6-ol
CID 86808006

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid (CID 166231678) is 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(/C=C/c3csnn3)oc2c1.
What is the InChIKey of 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is QKVUTEPWVUZYAX-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H7N3O3S/c16-12(17)7-1-3-9-10(5-7)18-11(13-9)4-2-8-6-19-15-14-8/h1-6H,(H,16,17)/b4-2+.
What are the key properties of 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid?
2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 273.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(thiadiazol-4-yl)ethenyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 166231678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).