3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide

C18H15Cl2F3N4OS2 — CID 68934042

IUPAC3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide
SMILESCSC[C@H](C)NC(=O)C=Cc1c(-c2ccc(Cl)cc2Cl)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C18H15Cl2F3N4OS2/c1-9(8-29-2)24-14(28)6-5-13-15(11-4-3-10(19)7-12(11)20)25-17-27(13)26-16(30-17)18(21,22)23/h3-7,9H,8H2,1-2H3,(H,24,28)/t9-/m0/s1
InChIKeyYJBLSKINCWNFQT-VIFPVBQESA-N
MW495.38 g/mol
LogP5.66
Rot. Bonds6

About 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide

3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide (PubChem CID 68934042) has the molecular formula C18H15Cl2F3N4OS2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide
PubChem CID68934042
Molecular FormulaC18H15Cl2F3N4OS2
Molecular Weight495.38 g/mol
Exact Mass494.00
IUPAC Name3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide
SMILESCSC[C@H](C)NC(=O)C=Cc1c(-c2ccc(Cl)cc2Cl)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C18H15Cl2F3N4OS2/c1-9(8-29-2)24-14(28)6-5-13-15(11-4-3-10(19)7-12(11)20)25-17-27(13)26-16(30-17)18(21,22)23/h3-7,9H,8H2,1-2H3,(H,24,28)/t9-/m0/s1
InChIKeyYJBLSKINCWNFQT-VIFPVBQESA-N
XLogP5.66
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 55.66
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

(E)-3-[6-[4-chloro-2-(chloromethyl)phenyl]-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-(1-methylsulfanylpropan-2-yl)prop-2-enamide
CID 143288755
3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide
CID 76593077
3-(2,4-dichlorophenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16763471
3-(2,4-dichlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2931488
2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]-N-(1-phenylethyl)acetamide
CID 59363128
6-(2,4-dichlorophenyl)-2-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 82367729
(Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970293
(E)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592845
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
2-[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]acetic acid
CID 4659961
(E)-3-(2,4-dichlorophenyl)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]prop-2-enamide
CID 99996229

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide?
The IUPAC name of 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide (CID 68934042) is 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide?
The canonical SMILES for 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide is CSC[C@H](C)NC(=O)C=Cc1c(-c2ccc(Cl)cc2Cl)nc2sc(C(F)(F)F)nn12.
What is the InChIKey of 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide?
The InChIKey is YJBLSKINCWNFQT-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15Cl2F3N4OS2/c1-9(8-29-2)24-14(28)6-5-13-15(11-4-3-10(19)7-12(11)20)25-17-27(13)26-16(30-17)18(21,22)23/h3-7,9H,8H2,1-2H3,(H,24,28)/t9-/m0/s1.
What are the key properties of 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide?
3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide has a molecular weight of 495.38 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-dichlorophenyl)-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 68934042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).