methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate

C25H20N4O3S — CID 166636036

IUPACmethyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIInChI=1S/C25H20N4O3S/c1-16-12-17(5-6-21(30)32-2)14-20(13-16)22-23(18-7-10-26-11-8-18)33-25(28-22)29-24(31)19-4-3-9-27-15-19/h3-15H,1-2H3,(H,28,29,31)/b6-5+
InChIKeyOCCHSWRJEGGMLV-AATRIKPKSA-N
MW456.53 g/mol
LogP5.01
Rot. Bonds6

About methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate

methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate (PubChem CID 166636036) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate
PubChem CID166636036
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Namemethyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIInChI=1S/C25H20N4O3S/c1-16-12-17(5-6-21(30)32-2)14-20(13-16)22-23(18-7-10-26-11-8-18)33-25(28-22)29-24(31)19-4-3-9-27-15-19/h3-15H,1-2H3,(H,28,29,31)/b6-5+
InChIKeyOCCHSWRJEGGMLV-AATRIKPKSA-N
XLogP5.01
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate (CID 166636036) is methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1.
What is the InChIKey of methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate?
The InChIKey is OCCHSWRJEGGMLV-AATRIKPKSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-16-12-17(5-6-21(30)32-2)14-20(13-16)22-23(18-7-10-26-11-8-18)33-25(28-22)29-24(31)19-4-3-9-27-15-19/h3-15H,1-2H3,(H,28,29,31)/b6-5+.
What are the key properties of methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate?
methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate has a molecular weight of 456.53 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methyl-5-[2-(pyridine-3-carbonylamino)-5-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 166636036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).