4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

C14H17NO3S — CID 53212909

IUPAC4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESCC1(C)CN(C(=O)CCC(=O)O)c2ccccc2S1
InChIInChI=1S/C14H17NO3S/c1-14(2)9-15(12(16)7-8-13(17)18)10-5-3-4-6-11(10)19-14/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyKMDIAEBDIRLMIF-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.77
Rot. Bonds3

About 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (PubChem CID 53212909) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
PubChem CID53212909
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESCC1(C)CN(C(=O)CCC(=O)O)c2ccccc2S1
InChIInChI=1S/C14H17NO3S/c1-14(2)9-15(12(16)7-8-13(17)18)10-5-3-4-6-11(10)19-14/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyKMDIAEBDIRLMIF-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 71856349
5-(2,2-dimethyl-3H-1,4-benzothiazine-4-carbonyl)-1-methylpyridin-2-one
CID 71856348
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-(5-nitro-2-pyridinyl)methanone
CID 71917360
methyl 4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoate
CID 110738049
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)propanoic acid
CID 20887502
1-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 20899611
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
4-chloro-1-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)pent-4-en-1-one
CID 166389612
4-(1-acetylspiro[2,4-dihydroquinoline-3,3'-pyrrolidine]-1'-yl)-4-oxobutanoic acid
CID 134790704
4-(5-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84643581

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (CID 53212909) is 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is CC1(C)CN(C(=O)CCC(=O)O)c2ccccc2S1.
What is the InChIKey of 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The InChIKey is KMDIAEBDIRLMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(2)9-15(12(16)7-8-13(17)18)10-5-3-4-6-11(10)19-14/h3-6H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3H-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 53212909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).