(5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one

C19H24N2O4S — CID 94849036

IUPAC(5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCCC[C@@H]3C)=NC2=O)cc(OC)c1OC
InChIInChI=1S/C19H24N2O4S/c1-12-7-5-6-8-21(12)19-20-18(22)16(26-19)11-13-9-14(23-2)17(25-4)15(10-13)24-3/h9-12H,5-8H2,1-4H3/b16-11-/t12-/m0/s1
InChIKeyZVWJLAPBFIATOJ-IEMQHYRPSA-N
MW376.48 g/mol
LogP3.56
Rot. Bonds4

About (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 94849036) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID94849036
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name(5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N3CCCC[C@@H]3C)=NC2=O)cc(OC)c1OC
InChIInChI=1S/C19H24N2O4S/c1-12-7-5-6-8-21(12)19-20-18(22)16(26-19)11-13-9-14(23-2)17(25-4)15(10-13)24-3/h9-12H,5-8H2,1-4H3/b16-11-/t12-/m0/s1
InChIKeyZVWJLAPBFIATOJ-IEMQHYRPSA-N
XLogP3.56
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 94849036) is (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N3CCCC[C@@H]3C)=NC2=O)cc(OC)c1OC.
What is the InChIKey of (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is ZVWJLAPBFIATOJ-IEMQHYRPSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-12-7-5-6-8-21(12)19-20-18(22)16(26-19)11-13-9-14(23-2)17(25-4)15(10-13)24-3/h9-12H,5-8H2,1-4H3/b16-11-/t12-/m0/s1.
What are the key properties of (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 376.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(2S)-2-methylpiperidin-1-yl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 94849036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).