methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate

C19H19F3N2O2S — CID 166247584

IUPACmethyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccc3c(c2)N(CC(F)F)CCS3)c(F)c1
InChIInChI=1S/C19H19F3N2O2S/c1-26-19(25)12-2-3-13(15(20)8-12)10-23-14-4-5-17-16(9-14)24(6-7-27-17)11-18(21)22/h2-5,8-9,18,23H,6-7,10-11H2,1H3
InChIKeyLOKBONNBCGAVPD-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.40
Rot. Bonds6

About methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate

methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate (PubChem CID 166247584) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate
PubChem CID166247584
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Namemethyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccc3c(c2)N(CC(F)F)CCS3)c(F)c1
InChIInChI=1S/C19H19F3N2O2S/c1-26-19(25)12-2-3-13(15(20)8-12)10-23-14-4-5-17-16(9-14)24(6-7-27-17)11-18(21)22/h2-5,8-9,18,23H,6-7,10-11H2,1H3
InChIKeyLOKBONNBCGAVPD-UHFFFAOYSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate (CID 166247584) is methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate is COC(=O)c1ccc(CNc2ccc3c(c2)N(CC(F)F)CCS3)c(F)c1.
What is the InChIKey of methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate?
The InChIKey is LOKBONNBCGAVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-26-19(25)12-2-3-13(15(20)8-12)10-23-14-4-5-17-16(9-14)24(6-7-27-17)11-18(21)22/h2-5,8-9,18,23H,6-7,10-11H2,1H3.
What are the key properties of methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate?
methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate has a molecular weight of 396.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(2,2-difluoroethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]amino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 166247584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).