3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C13H9F4N3O2S — CID 103598210

IUPAC3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C13H9F4N3O2S/c1-22-9-4-2-7(6-8(9)14)3-5-10(21)18-12-20-19-11(23-12)13(15,16)17/h2-6H,1H3,(H,18,20,21)
InChIKeyBTWKMEVECKTEFX-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.36
Rot. Bonds4

About 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 103598210) has the molecular formula C13H9F4N3O2S and a molecular weight of 347.29 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID103598210
Molecular FormulaC13H9F4N3O2S
Molecular Weight347.29 g/mol
Exact Mass347.04
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(C(F)(F)F)s2)cc1F
InChIInChI=1S/C13H9F4N3O2S/c1-22-9-4-2-7(6-8(9)14)3-5-10(21)18-12-20-19-11(23-12)13(15,16)17/h2-6H,1H3,(H,18,20,21)
InChIKeyBTWKMEVECKTEFX-UHFFFAOYSA-N
XLogP3.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 73423480
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1322726
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 52706867
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 55908719
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723472
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55671893
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121028883
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16813987
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43989017
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 103598210) is 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2nnc(C(F)(F)F)s2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is BTWKMEVECKTEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O2S/c1-22-9-4-2-7(6-8(9)14)3-5-10(21)18-12-20-19-11(23-12)13(15,16)17/h2-6H,1H3,(H,18,20,21).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 347.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 103598210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).