N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide

C17H10ClF3N2OS — CID 76617213

IUPACN-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(C(F)(F)F)c(Cl)c1)Nc1ccc2ncsc2c1
InChIInChI=1S/C17H10ClF3N2OS/c18-13-7-10(1-4-12(13)17(19,20)21)2-6-16(24)23-11-3-5-14-15(8-11)25-9-22-14/h1-9H,(H,23,24)
InChIKeyNGDLWYRVKZKWPC-UHFFFAOYSA-N
MW382.79 g/mol
LogP5.62
Rot. Bonds3

About N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide

N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 76617213) has the molecular formula C17H10ClF3N2OS and a molecular weight of 382.79 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID76617213
Molecular FormulaC17H10ClF3N2OS
Molecular Weight382.79 g/mol
Exact Mass382.02
IUPAC NameN-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(C(F)(F)F)c(Cl)c1)Nc1ccc2ncsc2c1
InChIInChI=1S/C17H10ClF3N2OS/c18-13-7-10(1-4-12(13)17(19,20)21)2-6-16(24)23-11-3-5-14-15(8-11)25-9-22-14/h1-9H,(H,23,24)
InChIKeyNGDLWYRVKZKWPC-UHFFFAOYSA-N
XLogP5.62
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.79
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
N-(1,3-benzothiazol-6-yl)-3-(6-tert-butyl-3-pyridinyl)prop-2-enamide
CID 76617091
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
N-[1-(1,3-benzothiazol-6-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 91234459
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
2,2,2-trifluoroethyl N-(1,3-benzothiazol-6-yl)carbamate
CID 103280971
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
(E)-4-(1,3-benzothiazol-6-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 107805868
N-(3-acetamido-4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 103598616
(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane
CID 142253716

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 76617213) is N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(C(F)(F)F)c(Cl)c1)Nc1ccc2ncsc2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is NGDLWYRVKZKWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2OS/c18-13-7-10(1-4-12(13)17(19,20)21)2-6-16(24)23-11-3-5-14-15(8-11)25-9-22-14/h1-9H,(H,23,24).
What are the key properties of N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide?
N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 382.79 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76617213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).