N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

C19H12F2N2OS — CID 3546243

IUPACN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESC#CCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H12F2N2OS/c1-2-10-23-18-15(21)11-14(20)12-16(18)25-19(23)22-17(24)9-8-13-6-4-3-5-7-13/h1,3-9,11-12H,10H2/b9-8?,22-19-
InChIKeyOZKJAXGNKAWOFX-OPWORRECSA-N
MW354.38 g/mol
LogP3.75
Rot. Bonds3

About N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (PubChem CID 3546243) has the molecular formula C19H12F2N2OS and a molecular weight of 354.38 g/mol. Its IUPAC name is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
PubChem CID3546243
Molecular FormulaC19H12F2N2OS
Molecular Weight354.38 g/mol
Exact Mass354.06
IUPAC NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESC#CCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H12F2N2OS/c1-2-10-23-18-15(21)11-14(20)12-16(18)25-19(23)22-17(24)9-8-13-6-4-3-5-7-13/h1,3-9,11-12H,10H2/b9-8?,22-19-
InChIKeyOZKJAXGNKAWOFX-OPWORRECSA-N
XLogP3.75
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885581
(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 43946118
(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885580
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 3654209
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40927847
4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4676821
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 3326877
(Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40654884
2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide
CID 43945386
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 5096233
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3458900
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 4099448

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (CID 3546243) is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The canonical SMILES for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is C#CCn1/c(=N/C(=O)C=Cc2ccccc2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The InChIKey is OZKJAXGNKAWOFX-OPWORRECSA-N. The full InChI is InChI=1S/C19H12F2N2OS/c1-2-10-23-18-15(21)11-14(20)12-16(18)25-19(23)22-17(24)9-8-13-6-4-3-5-7-13/h1,3-9,11-12H,10H2/b9-8?,22-19-.
What are the key properties of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide has a molecular weight of 354.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 3546243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).