(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C16H17BrN2O2S — CID 1346914

IUPAC(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccc(Br)cc1/C=C1/SC(N2CCCCC2)=NC1=O
InChIInChI=1S/C16H17BrN2O2S/c1-21-13-6-5-12(17)9-11(13)10-14-15(20)18-16(22-14)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3/b14-10+
InChIKeySBFNAHGUVGKSTQ-GXDHUFHOSA-N
MW381.30 g/mol
LogP3.91
Rot. Bonds2

About (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 1346914) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID1346914
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1ccc(Br)cc1/C=C1/SC(N2CCCCC2)=NC1=O
InChIInChI=1S/C16H17BrN2O2S/c1-21-13-6-5-12(17)9-11(13)10-14-15(20)18-16(22-14)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3/b14-10+
InChIKeySBFNAHGUVGKSTQ-GXDHUFHOSA-N
XLogP3.91
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700490
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700488
(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 988958
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878171
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7348815
5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 2878536
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 704633
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653
(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one
CID 1251386
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 71961761
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1498168
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 3509279

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 1346914) is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is COc1ccc(Br)cc1/C=C1/SC(N2CCCCC2)=NC1=O.
What is the InChIKey of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is SBFNAHGUVGKSTQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-21-13-6-5-12(17)9-11(13)10-14-15(20)18-16(22-14)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3/b14-10+.
What are the key properties of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 381.30 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 1346914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).