4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C13H10N2O4S — CID 63022161

IUPAC4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cscn2)c2ccccc2O1
InChIInChI=1S/C13H10N2O4S/c16-12(8-6-20-7-14-8)15-5-11(13(17)18)19-10-4-2-1-3-9(10)15/h1-4,6-7,11H,5H2,(H,17,18)
InChIKeyMXPUHHHRPCXMCV-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.64
Rot. Bonds2

About 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 63022161) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID63022161
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2cscn2)c2ccccc2O1
InChIInChI=1S/C13H10N2O4S/c16-12(8-6-20-7-14-8)15-5-11(13(17)18)19-10-4-2-1-3-9(10)15/h1-4,6-7,11H,5H2,(H,17,18)
InChIKeyMXPUHHHRPCXMCV-UHFFFAOYSA-N
XLogP1.64
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43242096
4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 62686173
4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43211245
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61192830
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
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 63022161) is 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2cscn2)c2ccccc2O1.
What is the InChIKey of 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is MXPUHHHRPCXMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c16-12(8-6-20-7-14-8)15-5-11(13(17)18)19-10-4-2-1-3-9(10)15/h1-4,6-7,11H,5H2,(H,17,18).
What are the key properties of 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 63022161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).