tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate

C22H25NO3S2 — CID 177426663

IUPACtert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate
SMILESCSC1(CC(=O)OC(C)(C)C)Sc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H25NO3S2/c1-21(2,3)26-19(24)14-22(27-4)20(25)23(15-16-10-6-5-7-11-16)17-12-8-9-13-18(17)28-22/h5-13H,14-15H2,1-4H3
InChIKeyOWXSYDZZXMTCIF-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate

tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate (PubChem CID 177426663) has the molecular formula C22H25NO3S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate
PubChem CID177426663
Molecular FormulaC22H25NO3S2
Molecular Weight415.58 g/mol
Exact Mass415.13
IUPAC Nametert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate
SMILESCSC1(CC(=O)OC(C)(C)C)Sc2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H25NO3S2/c1-21(2,3)26-19(24)14-22(27-4)20(25)23(15-16-10-6-5-7-11-16)17-12-8-9-13-18(17)28-22/h5-13H,14-15H2,1-4H3
InChIKeyOWXSYDZZXMTCIF-UHFFFAOYSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-2-methyl-3-oxo-1,4-benzothiazine-2-carboxylic acid
CID 10829004
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate
CID 15360942
tert-butyl N-[2-[(3S)-1-benzyl-3-[(E)-2-methoxyethenyl]-2-oxoindol-3-yl]phenyl]carbamate
CID 11305928
tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
CID 171659293
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 175695543
4-benzyl-2-methylsulfanyl-1,4-benzothiazin-3-one
CID 177488422
tert-butyl 2-(1-benzyl-5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetate
CID 58017107
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate (CID 177426663) is tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate is CSC1(CC(=O)OC(C)(C)C)Sc2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate?
The InChIKey is OWXSYDZZXMTCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S2/c1-21(2,3)26-19(24)14-22(27-4)20(25)23(15-16-10-6-5-7-11-16)17-12-8-9-13-18(17)28-22/h5-13H,14-15H2,1-4H3.
What are the key properties of tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate?
tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate has a molecular weight of 415.58 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-benzyl-2-methylsulfanyl-3-oxo-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 177426663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).