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

C20H13F2N3O2S — CID 60578744

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)Nc1ncc(Cc2ccc(F)cc2F)s1
InChIInChI=1S/C20H13F2N3O2S/c21-13-6-5-12(15(22)10-13)9-14-11-23-20(28-14)25-18(26)7-8-19-24-16-3-1-2-4-17(16)27-19/h1-8,10-11H,9H2,(H,23,25,26)/b8-7+
InChIKeyKGLWQMFORFGQBA-BQYQJAHWSA-N
MW397.41 g/mol
LogP4.81
Rot. Bonds5

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

(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 60578744) has the molecular formula C20H13F2N3O2S and a molecular weight of 397.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID60578744
Molecular FormulaC20H13F2N3O2S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1nc2ccccc2o1)Nc1ncc(Cc2ccc(F)cc2F)s1
InChIInChI=1S/C20H13F2N3O2S/c21-13-6-5-12(15(22)10-13)9-14-11-23-20(28-14)25-18(26)7-8-19-24-16-3-1-2-4-17(16)27-19/h1-8,10-11H,9H2,(H,23,25,26)/b8-7+
InChIKeyKGLWQMFORFGQBA-BQYQJAHWSA-N
XLogP4.81
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 60578744) is (E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is O=C(/C=C/c1nc2ccccc2o1)Nc1ncc(Cc2ccc(F)cc2F)s1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is KGLWQMFORFGQBA-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H13F2N3O2S/c21-13-6-5-12(15(22)10-13)9-14-11-23-20(28-14)25-18(26)7-8-19-24-16-3-1-2-4-17(16)27-19/h1-8,10-11H,9H2,(H,23,25,26)/b8-7+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 397.41 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 60578744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).