N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide

C19H17F2N3O4S — CID 132512026

IUPACN-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide
SMILESCCOc1cc(CN2N=C(C(=O)Nc3ccc(F)cc3F)SCC2=O)ccc1O
InChIInChI=1S/C19H17F2N3O4S/c1-2-28-16-7-11(3-6-15(16)25)9-24-17(26)10-29-19(23-24)18(27)22-14-5-4-12(20)8-13(14)21/h3-8,25H,2,9-10H2,1H3,(H,22,27)
InChIKeyDAKWAZGLXWXDBB-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.10
Rot. Bonds6

About N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide

N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide (PubChem CID 132512026) has the molecular formula C19H17F2N3O4S and a molecular weight of 421.43 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide
PubChem CID132512026
Molecular FormulaC19H17F2N3O4S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC NameN-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide
SMILESCCOc1cc(CN2N=C(C(=O)Nc3ccc(F)cc3F)SCC2=O)ccc1O
InChIInChI=1S/C19H17F2N3O4S/c1-2-28-16-7-11(3-6-15(16)25)9-24-17(26)10-29-19(23-24)18(27)22-14-5-4-12(20)8-13(14)21/h3-8,25H,2,9-10H2,1H3,(H,22,27)
InChIKeyDAKWAZGLXWXDBB-UHFFFAOYSA-N
XLogP3.10
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25163790
2-({2-[2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoethyl}thio)-N-phenylacetamide
CID 135438761
2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 24979962
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 40903483
2-(2-(3-Ethoxy-4-hydroxybenzylidene)hydrazino)-N-(4-fluorophenyl)-2-oxoacetamide
CID 135459108
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 24979479
2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 25161528
N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 19357886
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 19357956
N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 19358026
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
CID 19358034
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,3,3,3-pentafluoropropanamide
CID 19358089

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide (CID 132512026) is N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide is CCOc1cc(CN2N=C(C(=O)Nc3ccc(F)cc3F)SCC2=O)ccc1O.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide?
The InChIKey is DAKWAZGLXWXDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4S/c1-2-28-16-7-11(3-6-15(16)25)9-24-17(26)10-29-19(23-24)18(27)22-14-5-4-12(20)8-13(14)21/h3-8,25H,2,9-10H2,1H3,(H,22,27).
What are the key properties of N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide?
N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide is sourced from PubChem (CID 132512026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).