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

C18H21BrN2O3S — CID 30230289

IUPAC(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCOc1c(Br)cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1OC
InChIInChI=1S/C18H21BrN2O3S/c1-3-24-16-13(19)9-12(10-14(16)23-2)11-15-17(22)20-18(25-15)21-7-5-4-6-8-21/h9-11H,3-8H2,1-2H3/b15-11-
InChIKeyPDHISHRHINGNSS-PTNGSMBKSA-N
MW425.35 g/mol
LogP4.31
Rot. Bonds4

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

(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 30230289) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID30230289
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCCOc1c(Br)cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1OC
InChIInChI=1S/C18H21BrN2O3S/c1-3-24-16-13(19)9-12(10-14(16)23-2)11-15-17(22)20-18(25-15)21-7-5-4-6-8-21/h9-11H,3-8H2,1-2H3/b15-11-
InChIKeyPDHISHRHINGNSS-PTNGSMBKSA-N
XLogP4.31
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 5294434
5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4919664
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 917009
(5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815087
(5Z)-2-(azepan-1-yl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 780915
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 71950892
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1498167
(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 988958
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 1346914
(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 21369741
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815085

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 30230289) is (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is CCOc1c(Br)cc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is PDHISHRHINGNSS-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-3-24-16-13(19)9-12(10-14(16)23-2)11-15-17(22)20-18(25-15)21-7-5-4-6-8-21/h9-11H,3-8H2,1-2H3/b15-11-.
What are the key properties of (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 425.35 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 30230289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).