5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid

C11H11Cl2NO3S — CID 65171119

IUPAC5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)CC(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C11H11Cl2NO3S/c12-6-1-2-7(8(13)3-6)9-4-18(17)5-10(14-9)11(15)16/h1-3,9-10,14H,4-5H2,(H,15,16)
InChIKeyGSOWTCNHBUWXKQ-UHFFFAOYSA-N
MW308.19 g/mol
LogP1.84
Rot. Bonds2

About 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid

5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 65171119) has the molecular formula C11H11Cl2NO3S and a molecular weight of 308.19 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
PubChem CID65171119
Molecular FormulaC11H11Cl2NO3S
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)CC(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C11H11Cl2NO3S/c12-6-1-2-7(8(13)3-6)9-4-18(17)5-10(14-9)11(15)16/h1-3,9-10,14H,4-5H2,(H,15,16)
InChIKeyGSOWTCNHBUWXKQ-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 82974005
5-(5-chlorothiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 65171065
1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid
CID 65171366
5-(1-benzothiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 114911166
5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 65170913
(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987146
3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide
CID 82781098
1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;ethane
CID 145074655
(1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 121344417
1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 121344365
5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 101074729
(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid
CID 34364287

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid (CID 65171119) is 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)CC(c2ccc(Cl)cc2Cl)N1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is GSOWTCNHBUWXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3S/c12-6-1-2-7(8(13)3-6)9-4-18(17)5-10(14-9)11(15)16/h1-3,9-10,14H,4-5H2,(H,15,16).
What are the key properties of 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 308.19 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 65171119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).