[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate

C19H17ClN2O4S — CID 7803897

IUPAC[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2O4S/c1-12-6-16(27-11-21)7-13(2)19(12)22-17(23)9-26-18(24)10-25-15-5-3-4-14(20)8-15/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyUAIMXOXTMQRVTJ-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.09
Rot. Bonds7

About [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate

[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate (PubChem CID 7803897) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
PubChem CID7803897
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
SMILESCc1cc(SC#N)cc(C)c1NC(=O)COC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C19H17ClN2O4S/c1-12-6-16(27-11-21)7-13(2)19(12)22-17(23)9-26-18(24)10-25-15-5-3-4-14(20)8-15/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyUAIMXOXTMQRVTJ-UHFFFAOYSA-N
XLogP4.09
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 16512644
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803923
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 40564745
[2-(3-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803920
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] pentanoate
CID 7790460
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803951
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 8982597
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803669
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980728
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532079
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765438

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate (CID 7803897) is [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate is Cc1cc(SC#N)cc(C)c1NC(=O)COC(=O)COc1cccc(Cl)c1.
What is the InChIKey of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
The InChIKey is UAIMXOXTMQRVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-12-6-16(27-11-21)7-13(2)19(12)22-17(23)9-26-18(24)10-25-15-5-3-4-14(20)8-15/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate?
[2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate has a molecular weight of 404.88 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 7803897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).