(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone

C18H14Cl3NOS — CID 70375342

IUPAC(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone
SMILESCCN1/C(=C/C(=O)c2cccc(C(Cl)(Cl)Cl)c2)Sc2ccccc21
InChIInChI=1S/C18H14Cl3NOS/c1-2-22-14-8-3-4-9-16(14)24-17(22)11-15(23)12-6-5-7-13(10-12)18(19,20)21/h3-11H,2H2,1H3/b17-11-
InChIKeyLATCFPXHHIYFPR-BOPFTXTBSA-N
MW398.74 g/mol
LogP6.17
Rot. Bonds3

About (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone

(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone (PubChem CID 70375342) has the molecular formula C18H14Cl3NOS and a molecular weight of 398.74 g/mol. Its IUPAC name is (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone.

Molecular Properties

Compound Name(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone
PubChem CID70375342
Molecular FormulaC18H14Cl3NOS
Molecular Weight398.74 g/mol
Exact Mass396.99
IUPAC Name(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone
SMILESCCN1/C(=C/C(=O)c2cccc(C(Cl)(Cl)Cl)c2)Sc2ccccc21
InChIInChI=1S/C18H14Cl3NOS/c1-2-22-14-8-3-4-9-16(14)24-17(22)11-15(23)12-6-5-7-13(10-12)18(19,20)21/h3-11H,2H2,1H3/b17-11-
InChIKeyLATCFPXHHIYFPR-BOPFTXTBSA-N
XLogP6.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
CID 69167039
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 67980740
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
CID 703550
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
1-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylpropan-2-one
CID 54284151
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine
CID 131666678
(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide
CID 70256654
methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
CID 76662087
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone?
The IUPAC name of (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone (CID 70375342) is (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone.
What is the SMILES notation for (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone?
The canonical SMILES for (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone is CCN1/C(=C/C(=O)c2cccc(C(Cl)(Cl)Cl)c2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone?
The InChIKey is LATCFPXHHIYFPR-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H14Cl3NOS/c1-2-22-14-8-3-4-9-16(14)24-17(22)11-15(23)12-6-5-7-13(10-12)18(19,20)21/h3-11H,2H2,1H3/b17-11-.
What are the key properties of (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone?
(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone has a molecular weight of 398.74 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-[3-(trichloromethyl)phenyl]ethanone is sourced from PubChem (CID 70375342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).