ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole

C19H19Cl2N3O3S — CID 67561255

IUPACethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
SMILESCCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.c1csnn1
InChIInChI=1S/C17H17Cl2NO3.C2H2N2S/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-2-5-4-3-1/h4-9,20H,3,10H2,1-2H3;1-2H
InChIKeyWRSLIEGNCQLMTR-UHFFFAOYSA-N
MW440.35 g/mol
LogP5.73
Rot. Bonds6

About ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole

ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole (PubChem CID 67561255) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole.

Molecular Properties

Compound Nameethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
PubChem CID67561255
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Nameethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
SMILESCCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.c1csnn1
InChIInChI=1S/C17H17Cl2NO3.C2H2N2S/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-2-5-4-3-1/h4-9,20H,3,10H2,1-2H3;1-2H
InChIKeyWRSLIEGNCQLMTR-UHFFFAOYSA-N
XLogP5.73
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
CID 70153226
CID 70287777
CID 70287777
3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 135371636
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl 5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 67132573
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate
CID 66619944
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 87924025
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 166691986

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole?
The IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole (CID 67561255) is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole.
What is the SMILES notation for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole?
The canonical SMILES for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole is CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.c1csnn1.
What is the InChIKey of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole?
The InChIKey is WRSLIEGNCQLMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3.C2H2N2S/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-2-5-4-3-1/h4-9,20H,3,10H2,1-2H3;1-2H.
What are the key properties of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole?
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole has a molecular weight of 440.35 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole is sourced from PubChem (CID 67561255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).