(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C17H16N4O2S — CID 16571626

IUPAC(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C17H16N4O2S/c1-2-8-18-17-20-15(12-24-17)16(22)23-11-13-4-6-14(7-5-13)21-10-3-9-19-21/h2-7,9-10,12H,1,8,11H2,(H,18,20)
InChIKeyUYHAZJOXRALODL-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.28
Rot. Bonds7

About (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16571626) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16571626
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C17H16N4O2S/c1-2-8-18-17-20-15(12-24-17)16(22)23-11-13-4-6-14(7-5-13)21-10-3-9-19-21/h2-7,9-10,12H,1,8,11H2,(H,18,20)
InChIKeyUYHAZJOXRALODL-UHFFFAOYSA-N
XLogP3.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16571626) is (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2ccc(-n3cccn3)cc2)cs1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is UYHAZJOXRALODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-8-18-17-20-15(12-24-17)16(22)23-11-13-4-6-14(7-5-13)21-10-3-9-19-21/h2-7,9-10,12H,1,8,11H2,(H,18,20).
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16571626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).