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

C15H16F3NO2S — CID 623799

IUPAC2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)Sc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C15H16F3NO2S/c1-8(2)7-21-14(20)13-9(3)19-11-6-10(15(16,17)18)4-5-12(11)22-13/h4-6,8,19H,7H2,1-3H3
InChIKeyUCMSFGSFHPCQCU-UHFFFAOYSA-N
MW331.36 g/mol
LogP4.65
Rot. Bonds3

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

2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 623799) has the molecular formula C15H16F3NO2S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
PubChem CID623799
Molecular FormulaC15H16F3NO2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Name2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)Sc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C15H16F3NO2S/c1-8(2)7-21-14(20)13-9(3)19-11-6-10(15(16,17)18)4-5-12(11)22-13/h4-6,8,19H,7H2,1-3H3
InChIKeyUCMSFGSFHPCQCU-UHFFFAOYSA-N
XLogP4.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (CID 623799) is 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is CC1=C(C(=O)OCC(C)C)Sc2ccc(C(F)(F)F)cc2N1.
What is the InChIKey of 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is UCMSFGSFHPCQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2S/c1-8(2)7-21-14(20)13-9(3)19-11-6-10(15(16,17)18)4-5-12(11)22-13/h4-6,8,19H,7H2,1-3H3.
What are the key properties of 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 331.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 623799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).