(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide

C20H14F5N3O2S — CID 26053287

IUPAC(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)NNc2c(F)c(F)c(F)c(F)c2F)cs1
InChIInChI=1S/C20H14F5N3O2S/c1-10-26-12(9-31-10)8-30-13-5-3-2-4-11(13)6-7-14(29)27-28-20-18(24)16(22)15(21)17(23)19(20)25/h2-7,9,28H,8H2,1H3,(H,27,29)/b7-6+
InChIKeyYKGYGYWFNCSIMA-VOTSOKGWSA-N
MW455.41 g/mol
LogP4.88
Rot. Bonds7

About (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide

(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide (PubChem CID 26053287) has the molecular formula C20H14F5N3O2S and a molecular weight of 455.41 g/mol. Its IUPAC name is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
PubChem CID26053287
Molecular FormulaC20H14F5N3O2S
Molecular Weight455.41 g/mol
Exact Mass455.07
IUPAC Name(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
SMILESCc1nc(COc2ccccc2/C=C/C(=O)NNc2c(F)c(F)c(F)c(F)c2F)cs1
InChIInChI=1S/C20H14F5N3O2S/c1-10-26-12(9-31-10)8-30-13-5-3-2-4-11(13)6-7-14(29)27-28-20-18(24)16(22)15(21)17(23)19(20)25/h2-7,9,28H,8H2,1H3,(H,27,29)/b7-6+
InChIKeyYKGYGYWFNCSIMA-VOTSOKGWSA-N
XLogP4.88
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-fluoro-2-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24594483
(E)-N-[(3-fluorophenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46424886
(E)-N-hexyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46538160
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 48532439
N-[2-(3,4-difluorophenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72688695
methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 24612144
(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43039021
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-[2-(2-nitrophenoxy)acetyl]prop-2-enehydrazide
CID 26053619
(E)-N-(benzimidazol-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24669672
(E)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 30861188
(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43072529
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-quinolin-5-ylprop-2-enamide
CID 24594556

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide?
The IUPAC name of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide (CID 26053287) is (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide is Cc1nc(COc2ccccc2/C=C/C(=O)NNc2c(F)c(F)c(F)c(F)c2F)cs1.
What is the InChIKey of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide?
The InChIKey is YKGYGYWFNCSIMA-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H14F5N3O2S/c1-10-26-12(9-31-10)8-30-13-5-3-2-4-11(13)6-7-14(29)27-28-20-18(24)16(22)15(21)17(23)19(20)25/h2-7,9,28H,8H2,1H3,(H,27,29)/b7-6+.
What are the key properties of (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide?
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide has a molecular weight of 455.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide is sourced from PubChem (CID 26053287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).