4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid

C12H15NO4S — CID 16642520

IUPAC4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C12H15NO4S/c1-9-8-10(12(14)15)4-5-11(9)13-6-2-3-7-18(13,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyUDDLRCAOGYMPNM-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.62
Rot. Bonds2

About 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid

4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid (PubChem CID 16642520) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
PubChem CID16642520
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C12H15NO4S/c1-9-8-10(12(14)15)4-5-11(9)13-6-2-3-7-18(13,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyUDDLRCAOGYMPNM-UHFFFAOYSA-N
XLogP1.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
CID 7685873
4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
CID 116814448
2-(2,4-dimethylphenyl)thiazinane 1,1-dioxide
CID 82084355
[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7685858
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 7685921
3,4-dihydro-2H-quinolin-1-yl-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]methanone
CID 7685923
4-[[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbenzoyl]amino]methyl]benzoic acid
CID 119353404
N-(2,5-dichlorophenyl)-4-(1,1-dioxothiazinan-2-yl)-3-methylbenzamide
CID 7499082
N-[4-(dimethylamino)phenyl]-4-(1,1-dioxothiazinan-2-yl)-3-methylbenzamide
CID 7658997
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 7685953
[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 7686257
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide
CID 7685954

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid (CID 16642520) is 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1CCCCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid?
The InChIKey is UDDLRCAOGYMPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-8-10(12(14)15)4-5-11(9)13-6-2-3-7-18(13,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid?
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid is sourced from PubChem (CID 16642520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).