(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C16H15ClN2O3S — CID 9247719

IUPAC(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H15ClN2O3S/c17-11-6-10(7-12-14(11)22-9-21-12)8-13-15(20)18-16(23-13)19-4-2-1-3-5-19/h6-8H,1-5,9H2/b13-8-
InChIKeyCMJJCZSBPBHDAW-JYRVWZFOSA-N
MW350.83 g/mol
LogP3.52
Rot. Bonds1

About (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 9247719) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID9247719
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C\c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H15ClN2O3S/c17-11-6-10(7-12-14(11)22-9-21-12)8-13-15(20)18-16(23-13)19-4-2-1-3-5-19/h6-8H,1-5,9H2/b13-8-
InChIKeyCMJJCZSBPBHDAW-JYRVWZFOSA-N
XLogP3.52
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.52
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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247718
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 795209
2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 2878351
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258
5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4554214
(5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815087
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
(5Z)-2-(azepan-1-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 704656
(5E)-5-(pyridin-4-ylmethylidene)-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045298
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 4556179
(5Z)-5-[(3-fluorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815060

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 9247719) is (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)S/C1=C\c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is CMJJCZSBPBHDAW-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c17-11-6-10(7-12-14(11)22-9-21-12)8-13-15(20)18-16(23-13)19-4-2-1-3-5-19/h6-8H,1-5,9H2/b13-8-.
What are the key properties of (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 350.83 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 9247719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).