3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide

C17H14Cl2F2N4OS — CID 76593077

IUPAC3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)C=Cc1c(-c2ccccc2Cl)nc2sc(C(F)(F)Cl)nn12
InChIInChI=1S/C17H14Cl2F2N4OS/c1-9(2)22-13(26)8-7-12-14(10-5-3-4-6-11(10)18)23-16-25(12)24-15(27-16)17(19,20)21/h3-9H,1-2H3,(H,22,26)
InChIKeySYCRBUAETLEZNN-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.94
Rot. Bonds5

About 3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide

3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide (PubChem CID 76593077) has the molecular formula C17H14Cl2F2N4OS and a molecular weight of 431.30 g/mol. Its IUPAC name is 3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide
PubChem CID76593077
Molecular FormulaC17H14Cl2F2N4OS
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)C=Cc1c(-c2ccccc2Cl)nc2sc(C(F)(F)Cl)nn12
InChIInChI=1S/C17H14Cl2F2N4OS/c1-9(2)22-13(26)8-7-12-14(10-5-3-4-6-11(10)18)23-16-25(12)24-15(27-16)17(19,20)21/h3-9H,1-2H3,(H,22,26)
InChIKeySYCRBUAETLEZNN-UHFFFAOYSA-N
XLogP4.94
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 36815969
(E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433893
(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299921
propan-2-yl 2-[[(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 56551270
1-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-propan-2-ylurea
CID 71795664
1-(2-chlorophenyl)-N-propan-2-ylisoquinoline-3-carboxamide
CID 10925336
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972941
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9410017

Frequently Asked Questions

What is the IUPAC name of 3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of 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) is 3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for 3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for 3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)C=Cc1c(-c2ccccc2Cl)nc2sc(C(F)(F)Cl)nn12.
What is the InChIKey of 3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide?
The InChIKey is SYCRBUAETLEZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N4OS/c1-9(2)22-13(26)8-7-12-14(10-5-3-4-6-11(10)18)23-16-25(12)24-15(27-16)17(19,20)21/h3-9H,1-2H3,(H,22,26).
What are the key properties of 3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide?
3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide has a molecular weight of 431.30 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[chloro(difluoro)methyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 76593077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).