ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

C20H15F2N3O5S — CID 40927875

IUPACethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H15F2N3O5S/c1-2-30-18(27)11-24-19-15(22)9-13(21)10-16(19)31-20(24)23-17(26)8-5-12-3-6-14(7-4-12)25(28)29/h3-10H,2,11H2,1H3/b8-5+,23-20-
InChIKeyVWYDVJXMGRMNJJ-OCULNYMISA-N
MW447.42 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40927875) has the molecular formula C20H15F2N3O5S and a molecular weight of 447.42 g/mol. Its IUPAC name is ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40927875
Molecular FormulaC20H15F2N3O5S
Molecular Weight447.42 g/mol
Exact Mass447.07
IUPAC Nameethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H15F2N3O5S/c1-2-30-18(27)11-24-19-15(22)9-13(21)10-16(19)31-20(24)23-17(26)8-5-12-3-6-14(7-4-12)25(28)29/h3-10H,2,11H2,1H3/b8-5+,23-20-
InChIKeyVWYDVJXMGRMNJJ-OCULNYMISA-N
XLogP3.59
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4518504
ethyl 2-[4,6-dichloro-2-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204147
ethyl 2-[4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752301
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4130687
ethyl 2-[6-fluoro-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927804
ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007084
(Z)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40885609
ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752284
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40885581
(E)-N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40885674
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40927847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 40927875) is ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VWYDVJXMGRMNJJ-OCULNYMISA-N. The full InChI is InChI=1S/C20H15F2N3O5S/c1-2-30-18(27)11-24-19-15(22)9-13(21)10-16(19)31-20(24)23-17(26)8-5-12-3-6-14(7-4-12)25(28)29/h3-10H,2,11H2,1H3/b8-5+,23-20-.
What are the key properties of ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 447.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40927875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).