[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate

C17H14ClN3O4S — CID 16525238

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C17H14ClN3O4S/c1-10-7-11(18)5-6-14(10)24-9-16(23)25-8-15(22)19-12-3-2-4-13-17(12)21-26-20-13/h2-7H,8-9H2,1H3,(H,19,22)
InChIKeyDOUKATDDHNNZRM-UHFFFAOYSA-N
MW391.84 g/mol
LogP3.21
Rot. Bonds6

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 16525238) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID16525238
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C17H14ClN3O4S/c1-10-7-11(18)5-6-14(10)24-9-16(23)25-8-15(22)19-12-3-2-4-13-17(12)21-26-20-13/h2-7H,8-9H2,1H3,(H,19,22)
InChIKeyDOUKATDDHNNZRM-UHFFFAOYSA-N
XLogP3.21
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 16539764
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750717
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779559
N-(2,1,3-benzothiadiazol-4-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 4857109
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843294
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779556
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7994602
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 35564996
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 16512082
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021076

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 16525238) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is DOUKATDDHNNZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-10-7-11(18)5-6-14(10)24-9-16(23)25-8-15(22)19-12-3-2-4-13-17(12)21-26-20-13/h2-7H,8-9H2,1H3,(H,19,22).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 391.84 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 16525238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).