5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

C11H12ClNO2S — CID 84636872

IUPAC5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCC1C(C(=O)O)Sc2cccc(Cl)c2N1C
InChIInChI=1S/C11H12ClNO2S/c1-6-10(11(14)15)16-8-5-3-4-7(12)9(8)13(6)2/h3-6,10H,1-2H3,(H,14,15)
InChIKeyKMMCUZFDGZRNLV-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.72
Rot. Bonds1

About 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid

5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (PubChem CID 84636872) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
PubChem CID84636872
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
SMILESCC1C(C(=O)O)Sc2cccc(Cl)c2N1C
InChIInChI=1S/C11H12ClNO2S/c1-6-10(11(14)15)16-8-5-3-4-7(12)9(8)13(6)2/h3-6,10H,1-2H3,(H,14,15)
InChIKeyKMMCUZFDGZRNLV-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid (CID 84636872) is 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is CC1C(C(=O)O)Sc2cccc(Cl)c2N1C.
What is the InChIKey of 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
The InChIKey is KMMCUZFDGZRNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-6-10(11(14)15)16-8-5-3-4-7(12)9(8)13(6)2/h3-6,10H,1-2H3,(H,14,15).
What are the key properties of 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid?
5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid has a molecular weight of 257.74 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84636872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).