(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide

C17H10ClF3N2OS — CID 18863115

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)Nc1nc2ccccc2s1
InChIInChI=1S/C17H10ClF3N2OS/c18-12-7-6-11(17(19,20)21)9-10(12)5-8-15(24)23-16-22-13-3-1-2-4-14(13)25-16/h1-9H,(H,22,23,24)/b8-5+
InChIKeyACOGPIFKBDKJBX-VMPITWQZSA-N
MW382.79 g/mol
LogP5.62
Rot. Bonds3

About (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 18863115) has the molecular formula C17H10ClF3N2OS and a molecular weight of 382.79 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID18863115
Molecular FormulaC17H10ClF3N2OS
Molecular Weight382.79 g/mol
Exact Mass382.02
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)Nc1nc2ccccc2s1
InChIInChI=1S/C17H10ClF3N2OS/c18-12-7-6-11(17(19,20)21)9-10(12)5-8-15(24)23-16-22-13-3-1-2-4-14(13)25-16/h1-9H,(H,22,23,24)/b8-5+
InChIKeyACOGPIFKBDKJBX-VMPITWQZSA-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

N-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 732578
1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 127029991
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
(Z)-N-(1,3-benzothiazol-2-yl)-3-naphthalen-1-ylprop-2-enamide
CID 92898547
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
(E)-N-(1,3-benzothiazol-2-yl)-3-(6-chloro-3-pyridinyl)prop-2-enamide
CID 75390828
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7193228
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 18809082
(E)-3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 115342690
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide
CID 18809046

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 18863115) is (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)Nc1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ACOGPIFKBDKJBX-VMPITWQZSA-N. The full InChI is InChI=1S/C17H10ClF3N2OS/c18-12-7-6-11(17(19,20)21)9-10(12)5-8-15(24)23-16-22-13-3-1-2-4-14(13)25-16/h1-9H,(H,22,23,24)/b8-5+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(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 (E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18863115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).