(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C16H14N4O3S — CID 16519501

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc(-c3ccccc3)no2)cs1
InChIInChI=1S/C16H14N4O3S/c1-2-8-17-16-18-12(10-24-16)15(21)22-9-13-19-14(20-23-13)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,17,18)
InChIKeyMICQETDUDKAKSA-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.15
Rot. Bonds7

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16519501) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16519501
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2nc(-c3ccccc3)no2)cs1
InChIInChI=1S/C16H14N4O3S/c1-2-8-17-16-18-12(10-24-16)15(21)22-9-13-19-14(20-23-13)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,17,18)
InChIKeyMICQETDUDKAKSA-UHFFFAOYSA-N
XLogP3.15
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 55500358
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7593922
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469131
(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16571626
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977238
[2-(2-methylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2624925
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl furan-3-carboxylate
CID 26985153
[2-(ethylamino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642372
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100127
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16519501) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2nc(-c3ccccc3)no2)cs1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is MICQETDUDKAKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-2-8-17-16-18-12(10-24-16)15(21)22-9-13-19-14(20-23-13)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,17,18).
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16519501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).