2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate

C17H14Cl2N2O2S — CID 19088739

IUPAC2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate
SMILESCCC(COC(=O)c1cccc2nnsc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O2S/c1-2-10(12-7-6-11(18)8-14(12)19)9-23-17(22)13-4-3-5-15-16(13)24-21-20-15/h3-8,10H,2,9H2,1H3
InChIKeyXQGZXEQEFPQKDM-UHFFFAOYSA-N
MW381.28 g/mol
LogP5.35
Rot. Bonds5

About 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate

2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate (PubChem CID 19088739) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate
PubChem CID19088739
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate
SMILESCCC(COC(=O)c1cccc2nnsc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O2S/c1-2-10(12-7-6-11(18)8-14(12)19)9-23-17(22)13-4-3-5-15-16(13)24-21-20-15/h3-8,10H,2,9H2,1H3
InChIKeyXQGZXEQEFPQKDM-UHFFFAOYSA-N
XLogP5.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate?
The IUPAC name of 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate (CID 19088739) is 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate.
What is the SMILES notation for 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate?
The canonical SMILES for 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate is CCC(COC(=O)c1cccc2nnsc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate?
The InChIKey is XQGZXEQEFPQKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c1-2-10(12-7-6-11(18)8-14(12)19)9-23-17(22)13-4-3-5-15-16(13)24-21-20-15/h3-8,10H,2,9H2,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate?
2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate has a molecular weight of 381.28 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)butyl 1,2,3-benzothiadiazole-7-carboxylate is sourced from PubChem (CID 19088739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).