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

C15H15FN2O3S — CID 2684819

IUPAC(3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2ccc(OC)c(F)c2)cs1
InChIInChI=1S/C15H15FN2O3S/c1-3-6-17-15-18-12(9-22-15)14(19)21-8-10-4-5-13(20-2)11(16)7-10/h3-5,7,9H,1,6,8H2,2H3,(H,17,18)
InChIKeyGBNOZJLUNZHPHQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.25
Rot. Bonds7

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

(3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2684819) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID2684819
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2ccc(OC)c(F)c2)cs1
InChIInChI=1S/C15H15FN2O3S/c1-3-6-17-15-18-12(9-22-15)14(19)21-8-10-4-5-13(20-2)11(16)7-10/h3-5,7,9H,1,6,8H2,2H3,(H,17,18)
InChIKeyGBNOZJLUNZHPHQ-UHFFFAOYSA-N
XLogP3.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 2684819) is (3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2ccc(OC)c(F)c2)cs1.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is GBNOZJLUNZHPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-3-6-17-15-18-12(9-22-15)14(19)21-8-10-4-5-13(20-2)11(16)7-10/h3-5,7,9H,1,6,8H2,2H3,(H,17,18).
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2684819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).