5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one

C19H16F2N2O3S — CID 144651359

IUPAC5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one
SMILESC=C(OCC)c1occ(-c2nnc(Cc3ccc(F)cc3F)s2)c(=O)c1C
InChIInChI=1S/C19H16F2N2O3S/c1-4-25-11(3)18-10(2)17(24)14(9-26-18)19-23-22-16(27-19)7-12-5-6-13(20)8-15(12)21/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZMHSPNBRZDDEKM-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.34
Rot. Bonds6

About 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one

5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one (PubChem CID 144651359) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one.

Molecular Properties

Compound Name5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one
PubChem CID144651359
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one
SMILESC=C(OCC)c1occ(-c2nnc(Cc3ccc(F)cc3F)s2)c(=O)c1C
InChIInChI=1S/C19H16F2N2O3S/c1-4-25-11(3)18-10(2)17(24)14(9-26-18)19-23-22-16(27-19)7-12-5-6-13(20)8-15(12)21/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZMHSPNBRZDDEKM-UHFFFAOYSA-N
XLogP4.34
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyethyl)-2,9-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione
CID 155442133
(7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-ethyl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 153236188
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate
CID 134377559
(3R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086803
ethyl 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-5-hydroxy-11-methyl-3,6-dioxo-2,9,10,14-tetrazatetracyclo[8.6.0.01,12.04,9]hexadeca-4,7,11-triene-14-carboxylate
CID 123702892
(4R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(ethoxymethyl)-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086829
(3S,5R,7R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;hydrochloride
CID 162318827
2-tert-butyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 76901640
1-acetyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5-hydroxy-2,2-dimethylpyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 130252532
(3R,4S)-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-4-(1-methoxyethenyl)-1',3-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252422
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252316
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-3,5'-dihydroxy-1'-methylspiro[cyclobutane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 76901452

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one?
The IUPAC name of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one (CID 144651359) is 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one.
What is the SMILES notation for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one?
The canonical SMILES for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one is C=C(OCC)c1occ(-c2nnc(Cc3ccc(F)cc3F)s2)c(=O)c1C.
What is the InChIKey of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one?
The InChIKey is ZMHSPNBRZDDEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-4-25-11(3)18-10(2)17(24)14(9-26-18)19-23-22-16(27-19)7-12-5-6-13(20)8-15(12)21/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one?
5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one has a molecular weight of 390.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(1-ethoxyethenyl)-3-methylpyran-4-one is sourced from PubChem (CID 144651359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).