(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

C19H17Cl2F3N4OS2 — CID 143288755

IUPAC(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
SMILESCSCC(C)NC(=O)/C=C/c1c(-c2ccc(Cl)cc2CCl)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C19H17Cl2F3N4OS2/c1-10(9-30-2)25-15(29)6-5-14-16(13-4-3-12(21)7-11(13)8-20)26-18-28(14)27-17(31-18)19(22,23)24/h3-7,10H,8-9H2,1-2H3,(H,25,29)/b6-5+
InChIKeyAELSSWIKBBJSOL-AATRIKPKSA-N
MW509.41 g/mol
LogP5.75
Rot. Bonds7

About (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

(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 (PubChem CID 143288755) has the molecular formula C19H17Cl2F3N4OS2 and a molecular weight of 509.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143288755
Molecular FormulaC19H17Cl2F3N4OS2
Molecular Weight509.41 g/mol
Exact Mass508.02
IUPAC Name(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
SMILESCSCC(C)NC(=O)/C=C/c1c(-c2ccc(Cl)cc2CCl)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C19H17Cl2F3N4OS2/c1-10(9-30-2)25-15(29)6-5-14-16(13-4-3-12(21)7-11(13)8-20)26-18-28(14)27-17(31-18)19(22,23)24/h3-7,10H,8-9H2,1-2H3,(H,25,29)/b6-5+
InChIKeyAELSSWIKBBJSOL-AATRIKPKSA-N
XLogP5.75
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC(C)NC(=O)/C=C/c1c(-c2ccc(Cl)cc2CCl)nc2sc(C(F)(F)F)nn12.
What is the InChIKey of (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?
The InChIKey is AELSSWIKBBJSOL-AATRIKPKSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4OS2/c1-10(9-30-2)25-15(29)6-5-14-16(13-4-3-12(21)7-11(13)8-20)26-18-28(14)27-17(31-18)19(22,23)24/h3-7,10H,8-9H2,1-2H3,(H,25,29)/b6-5+.
What are the key properties of (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?
(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 has a molecular weight of 509.41 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143288755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).