(E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid

C9H6ClN3O2S — CID 103252294

IUPAC(E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid
SMILESO=C(O)/C=C/Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H6ClN3O2S/c10-5-1-2-6-9(13-16-12-6)8(5)11-4-3-7(14)15/h1-4,11H,(H,14,15)/b4-3+
InChIKeyLQGHKZIIHRYQOH-ONEGZZNKSA-N
MW255.69 g/mol
LogP2.35
Rot. Bonds3

About (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid

(E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid (PubChem CID 103252294) has the molecular formula C9H6ClN3O2S and a molecular weight of 255.69 g/mol. Its IUPAC name is (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid
PubChem CID103252294
Molecular FormulaC9H6ClN3O2S
Molecular Weight255.69 g/mol
Exact Mass254.99
IUPAC Name(E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid
SMILESO=C(O)/C=C/Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H6ClN3O2S/c10-5-1-2-6-9(13-16-12-6)8(5)11-4-3-7(14)15/h1-4,11H,(H,14,15)/b4-3+
InChIKeyLQGHKZIIHRYQOH-ONEGZZNKSA-N
XLogP2.35
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65476115
5-chloro-2,1,3-benzothiadiazole-4-carboxylic acid
CID 130495635
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
CID 65475058
2,5-dichloro-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)benzamide
CID 17274617
acetic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 46243780
dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate
CID 168569373
2-amino-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propanamide
CID 103252291
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-fluorobenzamide
CID 6471882
(E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17313300
5-chloro-N-(4-chloro-1,2,5-thiadiazol-3-yl)-2,1,3-benzothiadiazol-4-amine
CID 65451949

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid (CID 103252294) is (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid is O=C(O)/C=C/Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid?
The InChIKey is LQGHKZIIHRYQOH-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H6ClN3O2S/c10-5-1-2-6-9(13-16-12-6)8(5)11-4-3-7(14)15/h1-4,11H,(H,14,15)/b4-3+.
What are the key properties of (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid?
(E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid has a molecular weight of 255.69 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 103252294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).