(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C20H16FN3O4S — CID 26017218

IUPAC(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2)cs1
InChIInChI=1S/C20H16FN3O4S/c1-13-22-16(12-29-13)11-28-17-4-2-3-14(9-17)5-8-20(25)23-15-6-7-18(21)19(10-15)24(26)27/h2-10,12H,11H2,1H3,(H,23,25)/b8-5+
InChIKeyQDUGYHRTISYTDE-VMPITWQZSA-N
MW413.43 g/mol
LogP4.73
Rot. Bonds7

About (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 26017218) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID26017218
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2)cs1
InChIInChI=1S/C20H16FN3O4S/c1-13-22-16(12-29-13)11-28-17-4-2-3-14(9-17)5-8-20(25)23-15-6-7-18(21)19(10-15)24(26)27/h2-10,12H,11H2,1H3,(H,23,25)/b8-5+
InChIKeyQDUGYHRTISYTDE-VMPITWQZSA-N
XLogP4.73
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
(E)-N-(2-methyl-5-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24596647
(E)-N-(2,4-difluorophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591141
dimethyl 5-[[(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 24592836
(E)-N-(4-methyl-2-oxochromen-7-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16594577
(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
N'-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
CID 55486432
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide
CID 55805405
(E)-N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 75390651
N-(2-acetamido-5-bromophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 76879803
(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26022578

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 26017218) is (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2)cs1.
What is the InChIKey of (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is QDUGYHRTISYTDE-VMPITWQZSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c1-13-22-16(12-29-13)11-28-17-4-2-3-14(9-17)5-8-20(25)23-15-6-7-18(21)19(10-15)24(26)27/h2-10,12H,11H2,1H3,(H,23,25)/b8-5+.
What are the key properties of (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 413.43 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-fluoro-3-nitrophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 26017218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).