(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide

C18H14F2N2OS — CID 40885581

IUPAC(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H14F2N2OS/c1-2-22-17-14(20)10-13(19)11-15(17)24-18(22)21-16(23)9-8-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+,21-18-
InChIKeyGRCGYLXTOBYUNN-ABFCITCQSA-N
MW344.39 g/mol
LogP4.14
Rot. Bonds3

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

(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (PubChem CID 40885581) has the molecular formula C18H14F2N2OS and a molecular weight of 344.39 g/mol. Its IUPAC name is (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
PubChem CID40885581
Molecular FormulaC18H14F2N2OS
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
SMILESCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H14F2N2OS/c1-2-22-17-14(20)10-13(19)11-15(17)24-18(22)21-16(23)9-8-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+,21-18-
InChIKeyGRCGYLXTOBYUNN-ABFCITCQSA-N
XLogP4.14
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(Z)-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885580
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3546243
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40885674
(Z)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40885609
methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40612351
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4258451
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5212529
(E)-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 16850834
(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40886412
4-cyano-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2151067

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide (CID 40885581) is (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is CCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(F)cc(F)c21.
What is the InChIKey of (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
The InChIKey is GRCGYLXTOBYUNN-ABFCITCQSA-N. The full InChI is InChI=1S/C18H14F2N2OS/c1-2-22-17-14(20)10-13(19)11-15(17)24-18(22)21-16(23)9-8-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+,21-18-.
What are the key properties of (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide?
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide has a molecular weight of 344.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide is sourced from PubChem (CID 40885581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).