ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate

C17H16N4O3S — CID 84842180

IUPACethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNNC(=O)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C17H16N4O3S/c1-3-24-17(23)13(9-18)10-19-21-15(22)14-11(2)20-16(25-14)12-7-5-4-6-8-12/h4-8,10,19H,3H2,1-2H3,(H,21,22)
InChIKeyHEFDOPGOTVTWGG-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.32
Rot. Bonds6

About ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate

ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate (PubChem CID 84842180) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate
PubChem CID84842180
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Nameethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNNC(=O)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C17H16N4O3S/c1-3-24-17(23)13(9-18)10-19-21-15(22)14-11(2)20-16(25-14)12-7-5-4-6-8-12/h4-8,10,19H,3H2,1-2H3,(H,21,22)
InChIKeyHEFDOPGOTVTWGG-UHFFFAOYSA-N
XLogP2.32
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426
ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
CID 8811997
N'-(4-butoxybenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 7970481
ethyl (E)-3-[4-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]phenyl]prop-2-enoate
CID 27054734
N-[3-(aminomethyl)pentan-3-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 119569191
ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate
CID 24828379
ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate
CID 171132043
[3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]-3-oxo-1-phenylpropyl]urea
CID 24642983
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
N'-(4-bromobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439398
N'-(2-fluorobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 7970391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate (CID 84842180) is ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate is CCOC(=O)C(C#N)=CNNC(=O)c1sc(-c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate?
The InChIKey is HEFDOPGOTVTWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-3-24-17(23)13(9-18)10-19-21-15(22)14-11(2)20-16(25-14)12-7-5-4-6-8-12/h4-8,10,19H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate?
ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate has a molecular weight of 356.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate is sourced from PubChem (CID 84842180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).