4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C12H10N4O4S — CID 61192830

IUPAC4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)Nc2nncs2)c2ccccc2O1
InChIInChI=1S/C12H10N4O4S/c17-10(18)9-5-16(7-3-1-2-4-8(7)20-9)12(19)14-11-15-13-6-21-11/h1-4,6,9H,5H2,(H,17,18)(H,14,15,19)
InChIKeyMQDWQAOHJMKBKP-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.42
Rot. Bonds2

About 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 61192830) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID61192830
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)Nc2nncs2)c2ccccc2O1
InChIInChI=1S/C12H10N4O4S/c17-10(18)9-5-16(7-3-1-2-4-8(7)20-9)12(19)14-11-15-13-6-21-11/h1-4,6,9H,5H2,(H,17,18)(H,14,15,19)
InChIKeyMQDWQAOHJMKBKP-UHFFFAOYSA-N
XLogP1.42
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
(2S)-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30069315
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 63022161
(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41488091
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61200134
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43242096

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 61192830) is 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(C(=O)Nc2nncs2)c2ccccc2O1.
What is the InChIKey of 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is MQDWQAOHJMKBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c17-10(18)9-5-16(7-3-1-2-4-8(7)20-9)12(19)14-11-15-13-6-21-11/h1-4,6,9H,5H2,(H,17,18)(H,14,15,19).
What are the key properties of 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 306.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 61192830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).