ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate

C17H14N4O2S — CID 166606822

IUPACethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1Nc1cccc2nsnc12
InChIInChI=1S/C17H14N4O2S/c1-2-23-17(22)16-14(10-6-3-4-7-11(10)18-16)19-12-8-5-9-13-15(12)21-24-20-13/h3-9,18-19H,2H2,1H3
InChIKeyZNXXRQDHFZIYCC-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.09
Rot. Bonds4

About ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate

ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate (PubChem CID 166606822) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate
PubChem CID166606822
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Nameethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1Nc1cccc2nsnc12
InChIInChI=1S/C17H14N4O2S/c1-2-23-17(22)16-14(10-6-3-4-7-11(10)18-16)19-12-8-5-9-13-15(12)21-24-20-13/h3-9,18-19H,2H2,1H3
InChIKeyZNXXRQDHFZIYCC-UHFFFAOYSA-N
XLogP4.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2552994
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758270
[2-[(2-ethoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 6954169
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
2-(diethylamino)ethyl 3-(pyridin-4-ylamino)-1H-indole-2-carboxylate
CID 10428091
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468238
ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46611337
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502863

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate (CID 166606822) is ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1Nc1cccc2nsnc12.
What is the InChIKey of ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate?
The InChIKey is ZNXXRQDHFZIYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-2-23-17(22)16-14(10-6-3-4-7-11(10)18-16)19-12-8-5-9-13-15(12)21-24-20-13/h3-9,18-19H,2H2,1H3.
What are the key properties of ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate?
ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,1,3-benzothiadiazol-4-ylamino)-1H-indole-2-carboxylate is sourced from PubChem (CID 166606822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).