ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

C15H16FN3O2S — CID 73354002

IUPACethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)c2ccc(F)cc2)nc1C
InChIInChI=1S/C15H16FN3O2S/c1-4-21-14(20)13-10(3)17-15(22-13)19-18-9(2)11-5-7-12(16)8-6-11/h5-8H,4H2,1-3H3,(H,17,19)/b18-9+
InChIKeyPCHGOUYNSVFNRU-GIJQJNRQSA-N
MW321.38 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 73354002) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID73354002
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Nameethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N/N=C(\C)c2ccc(F)cc2)nc1C
InChIInChI=1S/C15H16FN3O2S/c1-4-21-14(20)13-10(3)17-15(22-13)19-18-9(2)11-5-7-12(16)8-6-11/h5-8H,4H2,1-3H3,(H,17,19)/b18-9+
InChIKeyPCHGOUYNSVFNRU-GIJQJNRQSA-N
XLogP3.60
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 171131857
ethyl 2-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3562990
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
ethyl 2-[(2Z)-2-[(4-ethoxycarbonylphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 124748851
ethyl 2-[[3,3-bis(4-fluorophenyl)-2,2-dimethylpropanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 59232871
ethyl 2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41141927
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41086947
ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266801
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979
ethyl 4-methyl-2-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 5398827
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 73354002) is ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N/N=C(\C)c2ccc(F)cc2)nc1C.
What is the InChIKey of ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PCHGOUYNSVFNRU-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-4-21-14(20)13-10(3)17-15(22-13)19-18-9(2)11-5-7-12(16)8-6-11/h5-8H,4H2,1-3H3,(H,17,19)/b18-9+.
What are the key properties of ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 73354002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).