2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid

C13H14N2O5S — CID 116690777

IUPAC2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC3CCS(=O)(=O)CC3)oc2c1
InChIInChI=1S/C13H14N2O5S/c16-12(17)8-1-2-10-11(7-8)20-13(15-10)14-9-3-5-21(18,19)6-4-9/h1-2,7,9H,3-6H2,(H,14,15)(H,16,17)
InChIKeyLFSPVYPPSKKEOO-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.52
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid

2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690777) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690777
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC3CCS(=O)(=O)CC3)oc2c1
InChIInChI=1S/C13H14N2O5S/c16-12(17)8-1-2-10-11(7-8)20-13(15-10)14-9-3-5-21(18,19)6-4-9/h1-2,7,9H,3-6H2,(H,14,15)(H,16,17)
InChIKeyLFSPVYPPSKKEOO-UHFFFAOYSA-N
XLogP1.52
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690769
2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691430
2-[(2-methylcyclopentyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691276
2-[(1-methylcyclopentyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690826
2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 87201759
2-(1,4-dioxan-2-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690808
N-cyclopropyl-6-fluoro-1,3-benzoxazol-2-amine
CID 171996610
2-[(4-methylmorpholin-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691520
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
4-[[2-(cyclopentylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
CID 142780749
2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690721
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690908

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid (CID 116690777) is 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(NC3CCS(=O)(=O)CC3)oc2c1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is LFSPVYPPSKKEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c16-12(17)8-1-2-10-11(7-8)20-13(15-10)14-9-3-5-21(18,19)6-4-9/h1-2,7,9H,3-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid?
2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)amino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).