4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C11H9N5O4S — CID 114913568

IUPAC4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2C(=O)Nc1nnns1
InChIInChI=1S/C11H9N5O4S/c17-9(18)6-2-1-3-7-8(6)20-5-4-16(7)11(19)12-10-13-14-15-21-10/h1-3H,4-5H2,(H,17,18)(H,12,13,15,19)
InChIKeyWLDZSAHUSXBCRI-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.06
Rot. Bonds2

About 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 114913568) has the molecular formula C11H9N5O4S and a molecular weight of 307.29 g/mol. Its IUPAC name is 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID114913568
Molecular FormulaC11H9N5O4S
Molecular Weight307.29 g/mol
Exact Mass307.04
IUPAC Name4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2C(=O)Nc1nnns1
InChIInChI=1S/C11H9N5O4S/c17-9(18)6-2-1-3-7-8(6)20-5-4-16(7)11(19)12-10-13-14-15-21-10/h1-3H,4-5H2,(H,17,18)(H,12,13,15,19)
InChIKeyWLDZSAHUSXBCRI-UHFFFAOYSA-N
XLogP1.06
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(thiatriazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114912509
4-(3-methoxy-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103019172
4-(2-methylcyclopentanecarbonyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 107175852
4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103871152
4-[(2S)-2-aminohexanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 107146294
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 67072098
4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 107007885
4-[1-[(Z)-1-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]prop-1-enyl]sulfanylethenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 143286793
2-[[4-(phenylcarbamoyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]amino]benzoic acid
CID 58346037
3-[1-(thiatriazol-5-ylcarbamoyl)piperidin-4-yl]propanoic acid
CID 114913332
4-[(2-phenylmethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 89444618

Frequently Asked Questions

What is the IUPAC name of 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 114913568) is 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cccc2c1OCCN2C(=O)Nc1nnns1.
What is the InChIKey of 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is WLDZSAHUSXBCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4S/c17-9(18)6-2-1-3-7-8(6)20-5-4-16(7)11(19)12-10-13-14-15-21-10/h1-3H,4-5H2,(H,17,18)(H,12,13,15,19).
What are the key properties of 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 307.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiatriazol-5-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 114913568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).