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

C14H13FN2O2S — CID 7469092

IUPAC(4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2ccc(F)cc2)cs1
InChIInChI=1S/C14H13FN2O2S/c1-2-7-16-14-17-12(9-20-14)13(18)19-8-10-3-5-11(15)6-4-10/h2-6,9H,1,7-8H2,(H,16,17)
InChIKeyYNTFAWUWWSTGOK-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.24
Rot. Bonds6

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

(4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7469092) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID7469092
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name(4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2ccc(F)cc2)cs1
InChIInChI=1S/C14H13FN2O2S/c1-2-7-16-14-17-12(9-20-14)13(18)19-8-10-3-5-11(15)6-4-10/h2-6,9H,1,7-8H2,(H,16,17)
InChIKeyYNTFAWUWWSTGOK-UHFFFAOYSA-N
XLogP3.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 7469092) is (4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2ccc(F)cc2)cs1.
What is the InChIKey of (4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is YNTFAWUWWSTGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-2-7-16-14-17-12(9-20-14)13(18)19-8-10-3-5-11(15)6-4-10/h2-6,9H,1,7-8H2,(H,16,17).
What are the key properties of (4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7469092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).