benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate

C18H14F3NO2S — CID 563498

IUPACbenzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)Sc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C18H14F3NO2S/c1-11-16(17(23)24-10-12-5-3-2-4-6-12)25-15-8-7-13(18(19,20)21)9-14(15)22-11/h2-9,22H,10H2,1H3
InChIKeyIPYHHPHWASIDHV-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.20
Rot. Bonds3

About benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate

benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 563498) has the molecular formula C18H14F3NO2S and a molecular weight of 365.38 g/mol. Its IUPAC name is benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
PubChem CID563498
Molecular FormulaC18H14F3NO2S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Namebenzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)Sc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C18H14F3NO2S/c1-11-16(17(23)24-10-12-5-3-2-4-6-12)25-15-8-7-13(18(19,20)21)9-14(15)22-11/h2-9,22H,10H2,1H3
InChIKeyIPYHHPHWASIDHV-UHFFFAOYSA-N
XLogP5.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
CID 615591
Isobutyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
CID 623799
2-Phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
CID 571176
methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
CID 878539
Ethyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate
CID 13279548
Methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 141142910
benzyl 2,2-difluoro-2-(10H-phenothiazin-2-yl)acetate
CID 170107375
2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate
CID 171721632
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(10H-phenothiazin-5-ium-5-yl)benzoate
CID 171721740
ST024470
CID 595813
benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 692404
Methyl 3-benzyl-4H-1,4-benzothiazine-2-carboxylate
CID 12371649

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (CID 563498) is benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is CC1=C(C(=O)OCc2ccccc2)Sc2ccc(C(F)(F)F)cc2N1.
What is the InChIKey of benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is IPYHHPHWASIDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2S/c1-11-16(17(23)24-10-12-5-3-2-4-6-12)25-15-8-7-13(18(19,20)21)9-14(15)22-11/h2-9,22H,10H2,1H3.
What are the key properties of benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 563498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).