4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C13H12N2O3S — CID 67072098

IUPAC4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCc1csc(N2CCOc3c(C(=O)O)cccc32)n1
InChIInChI=1S/C13H12N2O3S/c1-8-7-19-13(14-8)15-5-6-18-11-9(12(16)17)3-2-4-10(11)15/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyVBBSGSPCWLQGIS-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.68
Rot. Bonds2

About 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 67072098) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID67072098
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCc1csc(N2CCOc3c(C(=O)O)cccc32)n1
InChIInChI=1S/C13H12N2O3S/c1-8-7-19-13(14-8)15-5-6-18-11-9(12(16)17)3-2-4-10(11)15/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyVBBSGSPCWLQGIS-UHFFFAOYSA-N
XLogP2.68
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 67072098) is 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is Cc1csc(N2CCOc3c(C(=O)O)cccc32)n1.
What is the InChIKey of 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is VBBSGSPCWLQGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-7-19-13(14-8)15-5-6-18-11-9(12(16)17)3-2-4-10(11)15/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 67072098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).