[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

C18H16ClN3O3S2 — CID 4845389

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESO=C(COC(=O)CCCSc1ccc(Cl)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C18H16ClN3O3S2/c19-12-6-8-13(9-7-12)26-10-2-5-17(24)25-11-16(23)20-14-3-1-4-15-18(14)22-27-21-15/h1,3-4,6-9H,2,5,10-11H2,(H,20,23)
InChIKeyVYUPPMCASDMFLS-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.40
Rot. Bonds8

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 4845389) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
PubChem CID4845389
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
SMILESO=C(COC(=O)CCCSc1ccc(Cl)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C18H16ClN3O3S2/c19-12-6-8-13(9-7-12)26-10-2-5-17(24)25-11-16(23)20-14-3-1-4-15-18(14)22-27-21-15/h1,3-4,6-9H,2,5,10-11H2,(H,20,23)
InChIKeyVYUPPMCASDMFLS-UHFFFAOYSA-N
XLogP4.40
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750717
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 16539764
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 16525238
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891011
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7811769
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227914
N-(2,1,3-benzothiadiazol-4-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 4857109
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 35577296

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate (CID 4845389) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate is O=C(COC(=O)CCCSc1ccc(Cl)cc1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is VYUPPMCASDMFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c19-12-6-8-13(9-7-12)26-10-2-5-17(24)25-11-16(23)20-14-3-1-4-15-18(14)22-27-21-15/h1,3-4,6-9H,2,5,10-11H2,(H,20,23).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 421.93 g/mol, XLogP of 4.40, 8 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] 4-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 4845389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).