[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C17H12FN3O3S — CID 16525242

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)Nc1cccc2nsnc12
InChIInChI=1S/C17H12FN3O3S/c18-12-4-1-3-11(9-12)7-8-16(23)24-10-15(22)19-13-5-2-6-14-17(13)21-25-20-14/h1-9H,10H2,(H,19,22)/b8-7+
InChIKeyQMKJLQNLZXFXEX-BQYQJAHWSA-N
MW357.37 g/mol
LogP3.03
Rot. Bonds5

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 16525242) has the molecular formula C17H12FN3O3S and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID16525242
Molecular FormulaC17H12FN3O3S
Molecular Weight357.37 g/mol
Exact Mass357.06
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(F)c1)Nc1cccc2nsnc12
InChIInChI=1S/C17H12FN3O3S/c18-12-4-1-3-11(9-12)7-8-16(23)24-10-15(22)19-13-5-2-6-14-17(13)21-25-20-14/h1-9H,10H2,(H,19,22)/b8-7+
InChIKeyQMKJLQNLZXFXEX-BQYQJAHWSA-N
XLogP3.03
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630002
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 2555908
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 16520404
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021316
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 29387964
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 16525239
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786132
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787269
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871890

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 16525242) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is QMKJLQNLZXFXEX-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12FN3O3S/c18-12-4-1-3-11(9-12)7-8-16(23)24-10-15(22)19-13-5-2-6-14-17(13)21-25-20-14/h1-9H,10H2,(H,19,22)/b8-7+.
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 357.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 16525242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).