(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide

C18H15FN2O2S — CID 750961

IUPAC(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)o1
InChIInChI=1S/C18H15FN2O2S/c1-12-2-7-15(23-12)8-9-17(22)21-18-20-11-16(24-18)10-13-3-5-14(19)6-4-13/h2-9,11H,10H2,1H3,(H,20,21,22)/b9-8+
InChIKeyLBIMSJOKVRGNBH-CMDGGOBGSA-N
MW342.40 g/mol
LogP4.43
Rot. Bonds5

About (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 750961) has the molecular formula C18H15FN2O2S and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID750961
Molecular FormulaC18H15FN2O2S
Molecular Weight342.40 g/mol
Exact Mass342.08
IUPAC Name(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)o1
InChIInChI=1S/C18H15FN2O2S/c1-12-2-7-15(23-12)8-9-17(22)21-18-20-11-16(24-18)10-13-3-5-14(19)6-4-13/h2-9,11H,10H2,1H3,(H,20,21,22)/b9-8+
InChIKeyLBIMSJOKVRGNBH-CMDGGOBGSA-N
XLogP4.43
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 750961) is (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)o1.
What is the InChIKey of (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is LBIMSJOKVRGNBH-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15FN2O2S/c1-12-2-7-15(23-12)8-9-17(22)21-18-20-11-16(24-18)10-13-3-5-14(19)6-4-13/h2-9,11H,10H2,1H3,(H,20,21,22)/b9-8+.
What are the key properties of (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 342.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 750961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).