2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C14H15NO3S — CID 35430102

IUPAC2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC=C(C)COC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
InChIInChI=1S/C14H15NO3S/c1-8(2)7-18-14(17)10-4-5-12-11(6-10)15-13(16)9(3)19-12/h4-6,9H,1,7H2,2-3H3,(H,15,16)/t9-/m0/s1
InChIKeyDKUFMKQHVSCLIU-VIFPVBQESA-N
MW277.35 g/mol
LogP2.85
Rot. Bonds3

About 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 35430102) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID35430102
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC=C(C)COC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
InChIInChI=1S/C14H15NO3S/c1-8(2)7-18-14(17)10-4-5-12-11(6-10)15-13(16)9(3)19-12/h4-6,9H,1,7H2,2-3H3,(H,15,16)/t9-/m0/s1
InChIKeyDKUFMKQHVSCLIU-VIFPVBQESA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
2-(3,5-dimethylphenoxy)ethyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16556306
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51442882
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793108
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51442382
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26683762
N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one
CID 116830131
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 40793791
N-ethyl-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023523

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 35430102) is 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is C=C(C)COC(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2.
What is the InChIKey of 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is DKUFMKQHVSCLIU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8(2)7-18-14(17)10-4-5-12-11(6-10)15-13(16)9(3)19-12/h4-6,9H,1,7H2,2-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 35430102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).