3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide

C18H14ClF3N4OS — CID 72983892

IUPAC3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C)C(=O)C=Cc1c(-c2ccc(Cl)cc2)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C18H14ClF3N4OS/c1-3-10-25(2)14(27)9-8-13-15(11-4-6-12(19)7-5-11)23-17-26(13)24-16(28-17)18(20,21)22/h3-9H,1,10H2,2H3
InChIKeyJUBXKIFXIGLASC-UHFFFAOYSA-N
MW426.85 g/mol
LogP4.79
Rot. Bonds5

About 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide

3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide (PubChem CID 72983892) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide
PubChem CID72983892
Molecular FormulaC18H14ClF3N4OS
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C)C(=O)C=Cc1c(-c2ccc(Cl)cc2)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C18H14ClF3N4OS/c1-3-10-25(2)14(27)9-8-13-15(11-4-6-12(19)7-5-11)23-17-26(13)24-16(28-17)18(20,21)22/h3-9H,1,10H2,2H3
InChIKeyJUBXKIFXIGLASC-UHFFFAOYSA-N
XLogP4.79
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide?
The IUPAC name of 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide (CID 72983892) is 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide?
The canonical SMILES for 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide is C=CCN(C)C(=O)C=Cc1c(-c2ccc(Cl)cc2)nc2sc(C(F)(F)F)nn12.
What is the InChIKey of 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide?
The InChIKey is JUBXKIFXIGLASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c1-3-10-25(2)14(27)9-8-13-15(11-4-6-12(19)7-5-11)23-17-26(13)24-16(28-17)18(20,21)22/h3-9H,1,10H2,2H3.
What are the key properties of 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide?
3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide has a molecular weight of 426.85 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-chlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-methyl-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 72983892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).