methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate

C19H18F2N2O3S — CID 142502335

IUPACmethyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1cc(F)cc(F)c1)C(=O)C(CCN)S2
InChIInChI=1S/C19H18F2N2O3S/c1-26-19(25)12-2-3-16-15(8-12)23(18(24)17(27-16)4-5-22)10-11-6-13(20)9-14(21)7-11/h2-3,6-9,17H,4-5,10,22H2,1H3
InChIKeyXMKKULRWAMIMEK-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate

methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (PubChem CID 142502335) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
PubChem CID142502335
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Namemethyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1cc(F)cc(F)c1)C(=O)C(CCN)S2
InChIInChI=1S/C19H18F2N2O3S/c1-26-19(25)12-2-3-16-15(8-12)23(18(24)17(27-16)4-5-22)10-11-6-13(20)9-14(21)7-11/h2-3,6-9,17H,4-5,10,22H2,1H3
InChIKeyXMKKULRWAMIMEK-UHFFFAOYSA-N
XLogP3.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

methyl 2-(2-aminoethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 145271121
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 129138321
(2S)-2-[3-(4-methoxyphenyl)propyl]-4-[2-(methylamino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 11774685
methyl 3-oxo-2-propyl-4H-1,4-benzothiazine-6-carboxylate
CID 23134791
methyl 4-[(3,5-difluorophenyl)methyl]-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxylate
CID 142502417
2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid
CID 22736583
methyl 4-[(2-chloro-6-fluorophenyl)methyl]-2-(chloromethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carboxylate
CID 142502388
2-[6-(aminomethyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide;hydrochloride
CID 87887243
methyl 8-carbamoyl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 142502419
methyl 4-[(3-chloro-2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 165340774
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
3-oxo-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,4-benzothiazine-6-carboxylic acid
CID 23134788

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate (CID 142502335) is methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1cc(F)cc(F)c1)C(=O)C(CCN)S2.
What is the InChIKey of methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
The InChIKey is XMKKULRWAMIMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c1-26-19(25)12-2-3-16-15(8-12)23(18(24)17(27-16)4-5-22)10-11-6-13(20)9-14(21)7-11/h2-3,6-9,17H,4-5,10,22H2,1H3.
What are the key properties of methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate?
methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminoethyl)-4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 142502335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).