1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid

C13H13NO4S — CID 127042547

IUPAC1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESO=C1COc2cccc(SC3(C(=O)O)CCC3)c2N1
InChIInChI=1S/C13H13NO4S/c15-10-7-18-8-3-1-4-9(11(8)14-10)19-13(12(16)17)5-2-6-13/h1,3-4H,2,5-7H2,(H,14,15)(H,16,17)
InChIKeyMXFSJWGMHOMNRE-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.12
Rot. Bonds3

About 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid

1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid (PubChem CID 127042547) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid
PubChem CID127042547
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid
SMILESO=C1COc2cccc(SC3(C(=O)O)CCC3)c2N1
InChIInChI=1S/C13H13NO4S/c15-10-7-18-8-3-1-4-9(11(8)14-10)19-13(12(16)17)5-2-6-13/h1,3-4H,2,5-7H2,(H,14,15)(H,16,17)
InChIKeyMXFSJWGMHOMNRE-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 66142666
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
5-(1-aminocyclopentyl)-4H-1,4-benzoxazin-3-one
CID 96599034
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117404208
2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid
CID 166364767
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)butanamide
CID 110713199
1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 61344926
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-5-yl)amino]-N-phenylpropanamide
CID 167790240
1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea
CID 110747359
N-cyclohexyl-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699638
3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal
CID 117312039

Frequently Asked Questions

What is the IUPAC name of 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid (CID 127042547) is 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid is O=C1COc2cccc(SC3(C(=O)O)CCC3)c2N1.
What is the InChIKey of 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid?
The InChIKey is MXFSJWGMHOMNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-10-7-18-8-3-1-4-9(11(8)14-10)19-13(12(16)17)5-2-6-13/h1,3-4H,2,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid?
1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-oxo-4H-1,4-benzoxazin-5-yl)sulfanyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 127042547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).