2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid

C12H14ClNO2S — CID 84641689

IUPAC2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
SMILESCC1C(CC(=O)O)Sc2cccc(Cl)c2N1C
InChIInChI=1S/C12H14ClNO2S/c1-7-10(6-11(15)16)17-9-5-3-4-8(13)12(9)14(7)2/h3-5,7,10H,6H2,1-2H3,(H,15,16)
InChIKeyPTTDGIBUENZZEI-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.11
Rot. Bonds2

About 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid

2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid (PubChem CID 84641689) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
PubChem CID84641689
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
SMILESCC1C(CC(=O)O)Sc2cccc(Cl)c2N1C
InChIInChI=1S/C12H14ClNO2S/c1-7-10(6-11(15)16)17-9-5-3-4-8(13)12(9)14(7)2/h3-5,7,10H,6H2,1-2H3,(H,15,16)
InChIKeyPTTDGIBUENZZEI-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
CID 84640483
5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84636872
3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
CID 84641687
(5-ethyl-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)methanol
CID 84628942
2-(7-chloro-2-methyl-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83912755
2-(8-chloro-1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)acetic acid
CID 84635031
2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
CID 84634947
8-chloro-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 84624968
2-(5,8-dichloro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetic acid
CID 82626089
2-(4-chloro-5-methyl-9H-fluoren-9-yl)acetic acid
CID 82578915
2-(5-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
CID 84634945
2-(2,5-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84628879

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid?
The IUPAC name of 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid (CID 84641689) is 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid?
The canonical SMILES for 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid is CC1C(CC(=O)O)Sc2cccc(Cl)c2N1C.
What is the InChIKey of 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid?
The InChIKey is PTTDGIBUENZZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-7-10(6-11(15)16)17-9-5-3-4-8(13)12(9)14(7)2/h3-5,7,10H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid?
2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid has a molecular weight of 271.77 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid is sourced from PubChem (CID 84641689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).