(5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate

C12H9ClF2N2O4S — CID 55419939

IUPAC(5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2nnsc2Cl)c1OC(F)F
InChIInChI=1S/C12H9ClF2N2O4S/c1-19-8-4-2-3-6(9(8)21-12(14)15)11(18)20-5-7-10(13)22-17-16-7/h2-4,12H,5H2,1H3
InChIKeyVFUNJUKSGUINJH-UHFFFAOYSA-N
MW350.73 g/mol
LogP3.16
Rot. Bonds6

About (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate

(5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 55419939) has the molecular formula C12H9ClF2N2O4S and a molecular weight of 350.73 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate
PubChem CID55419939
Molecular FormulaC12H9ClF2N2O4S
Molecular Weight350.73 g/mol
Exact Mass349.99
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2nnsc2Cl)c1OC(F)F
InChIInChI=1S/C12H9ClF2N2O4S/c1-19-8-4-2-3-6(9(8)21-12(14)15)11(18)20-5-7-10(13)22-17-16-7/h2-4,12H,5H2,1H3
InChIKeyVFUNJUKSGUINJH-UHFFFAOYSA-N
XLogP3.16
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 30501026
(5-chlorothiadiazol-4-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
CID 46618378
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326292
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326417
2-(difluoromethoxy)-3-methoxy-N-(2-methylpropyl)benzamide
CID 134059564
N-[(3-chlorophenyl)methyl]-2-(difluoromethoxy)-3-methoxybenzamide
CID 51158712
[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119413193
2-(difluoromethoxy)-3-methoxy-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 86820780
N-[2-(2-amino-2-oxoethyl)phenyl]-2-(difluoromethoxy)-3-methoxybenzamide
CID 55670050
ethyl 4-[2-[2-(difluoromethoxy)-3-methoxybenzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55495049
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326322

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate (CID 55419939) is (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate is COc1cccc(C(=O)OCc2nnsc2Cl)c1OC(F)F.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is VFUNJUKSGUINJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O4S/c1-19-8-4-2-3-6(9(8)21-12(14)15)11(18)20-5-7-10(13)22-17-16-7/h2-4,12H,5H2,1H3.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate?
(5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 350.73 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 55419939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).