3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide

C19H14BrN5O2S — CID 4533434

IUPAC3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C19H14BrN5O2S/c1-27-16-8-5-14(20)10-13(16)4-9-17(26)22-15-6-2-12(3-7-15)18-24-25-11-21-23-19(25)28-18/h2-11H,1H3,(H,22,26)
InChIKeyZQCPTFUROBLMPO-UHFFFAOYSA-N
MW456.33 g/mol
LogP4.28
Rot. Bonds5

About 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide

3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (PubChem CID 4533434) has the molecular formula C19H14BrN5O2S and a molecular weight of 456.33 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
PubChem CID4533434
Molecular FormulaC19H14BrN5O2S
Molecular Weight456.33 g/mol
Exact Mass455.01
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)Nc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C19H14BrN5O2S/c1-27-16-8-5-14(20)10-13(16)4-9-17(26)22-15-6-2-12(3-7-15)18-24-25-11-21-23-19(25)28-18/h2-11H,1H3,(H,22,26)
InChIKeyZQCPTFUROBLMPO-UHFFFAOYSA-N
XLogP4.28
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
CID 3451219
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
CID 55583761
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
CID 23097516
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (CID 4533434) is 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)Nc1ccc(-c2nn3cnnc3s2)cc1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?
The InChIKey is ZQCPTFUROBLMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O2S/c1-27-16-8-5-14(20)10-13(16)4-9-17(26)22-15-6-2-12(3-7-15)18-24-25-11-21-23-19(25)28-18/h2-11H,1H3,(H,22,26).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide has a molecular weight of 456.33 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 4533434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).