[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate

C13H10F2N2O4S — CID 7576823

IUPAC[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)OCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H10F2N2O4S/c1-7-11(22-17-16-7)12(19)20-6-10(18)8-2-4-9(5-3-8)21-13(14)15/h2-5,13H,6H2,1H3
InChIKeyJMBOTNNMWQHXPN-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.49
Rot. Bonds6

About [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate (PubChem CID 7576823) has the molecular formula C13H10F2N2O4S and a molecular weight of 328.30 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
PubChem CID7576823
Molecular FormulaC13H10F2N2O4S
Molecular Weight328.30 g/mol
Exact Mass328.03
IUPAC Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)OCC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H10F2N2O4S/c1-7-11(22-17-16-7)12(19)20-6-10(18)8-2-4-9(5-3-8)21-13(14)15/h2-5,13H,6H2,1H3
InChIKeyJMBOTNNMWQHXPN-UHFFFAOYSA-N
XLogP2.49
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(Trifluoromethoxy)phenyl]methyl 4-methylthiadiazole-5-carboxylate
CID 141868432
[2-[[4-(Difluoromethoxy)benzoyl]amino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535538
[2-(3-Fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8536124
[4-(4-Fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate
CID 9192505
(E)-1-[4-(difluoromethoxy)phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 60449459
(4-Ethylthiadiazol-5-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103397233
(2-Fluoro-4-methoxyphenyl)-(4-methylthiadiazol-5-yl)methanone
CID 103397252
(4-Tert-butylthiadiazol-5-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103397286
2-(3-Fluoro-4-methoxyphenyl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 105085996
2-(3-Fluoro-4-methoxyphenyl)-1-(4-methylthiadiazol-5-yl)ethanone
CID 105086010
1-(4-Tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 105086014
2-(3-Fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
CID 105086096

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate (CID 7576823) is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)OCC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate?
The InChIKey is JMBOTNNMWQHXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4S/c1-7-11(22-17-16-7)12(19)20-6-10(18)8-2-4-9(5-3-8)21-13(14)15/h2-5,13H,6H2,1H3.
What are the key properties of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate?
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 7576823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).