2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one

C23H24ClN3O3S — CID 5172911

IUPAC2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(C=C2SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1OC
InChIInChI=1S/C23H24ClN3O3S/c1-15-4-6-17(14-18(15)24)26-8-10-27(11-9-26)23-25-22(28)21(31-23)13-16-5-7-19(29-2)20(12-16)30-3/h4-7,12-14H,8-11H2,1-3H3
InChIKeyFSVDUJZFBZFBAM-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.46
Rot. Bonds4

About 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one

2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 5172911) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID5172911
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(C=C2SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1OC
InChIInChI=1S/C23H24ClN3O3S/c1-15-4-6-17(14-18(15)24)26-8-10-27(11-9-26)23-25-22(28)21(31-23)13-16-5-7-19(29-2)20(12-16)30-3/h4-7,12-14H,8-11H2,1-3H3
InChIKeyFSVDUJZFBZFBAM-UHFFFAOYSA-N
XLogP4.46
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.46
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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Related Compounds

5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 4655312
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2037043
5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1300226
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 4753525
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1259702
4-[(Z)-[2-[4-(3-chloro-4-methylphenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenolate
CID 6513010
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one;hydrochloride
CID 171151414
(5Z)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2041313
5-[(3,4-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3791120
2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 87654957
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 17045321

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 5172911) is 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(C=C2SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1OC.
What is the InChIKey of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is FSVDUJZFBZFBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-15-4-6-17(14-18(15)24)26-8-10-27(11-9-26)23-25-22(28)21(31-23)13-16-5-7-19(29-2)20(12-16)30-3/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 457.98 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 5172911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).