(2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide

C19H20N2O2S — CID 2227143

IUPAC(2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[C@@H]2Sc3ccccc3NC2=O)c(C)c1
InChIInChI=1S/C19H20N2O2S/c1-11-8-9-14(12(2)10-11)20-18(22)13(3)17-19(23)21-15-6-4-5-7-16(15)24-17/h4-10,13,17H,1-3H3,(H,20,22)(H,21,23)/t13-,17+/m1/s1
InChIKeyCVEIIVIHVHUOIJ-DYVFJYSZSA-N
MW340.45 g/mol
LogP3.99
Rot. Bonds3

About (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide

(2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide (PubChem CID 2227143) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide
PubChem CID2227143
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)[C@@H]2Sc3ccccc3NC2=O)c(C)c1
InChIInChI=1S/C19H20N2O2S/c1-11-8-9-14(12(2)10-11)20-18(22)13(3)17-19(23)21-15-6-4-5-7-16(15)24-17/h4-10,13,17H,1-3H3,(H,20,22)(H,21,23)/t13-,17+/m1/s1
InChIKeyCVEIIVIHVHUOIJ-DYVFJYSZSA-N
XLogP3.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methoxyphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164538
N-(2-ethyl-6-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164529
N-(3-chlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164531
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164513
N-(2-methylcyclohexyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 4079995
(3S)-N-(2,4-dimethylphenyl)-1-[(2S)-3-oxo-4H-1,4-benzothiazine-2-carbonyl]piperidine-3-carboxamide
CID 92896549
N-(2,4-dimethylphenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 702403
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-phenylpropanamide
CID 18807696
N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 5066342
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42970820

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide?
The IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide (CID 2227143) is (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide?
The canonical SMILES for (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide is Cc1ccc(NC(=O)[C@H](C)[C@@H]2Sc3ccccc3NC2=O)c(C)c1.
What is the InChIKey of (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide?
The InChIKey is CVEIIVIHVHUOIJ-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-11-8-9-14(12(2)10-11)20-18(22)13(3)17-19(23)21-15-6-4-5-7-16(15)24-17/h4-10,13,17H,1-3H3,(H,20,22)(H,21,23)/t13-,17+/m1/s1.
What are the key properties of (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide?
(2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide has a molecular weight of 340.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide is sourced from PubChem (CID 2227143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).