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

C17H20ClN3OS — CID 885232

IUPAC2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one
SMILESCC(C)=C1SC(N2CCN(c3ccc(C)c(Cl)c3)CC2)=NC1=O
InChIInChI=1S/C17H20ClN3OS/c1-11(2)15-16(22)19-17(23-15)21-8-6-20(7-9-21)13-5-4-12(3)14(18)10-13/h4-5,10H,6-9H2,1-3H3
InChIKeyPNFLUKOYAMBATQ-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.69
Rot. Bonds1

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

2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one (PubChem CID 885232) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one
PubChem CID885232
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one
SMILESCC(C)=C1SC(N2CCN(c3ccc(C)c(Cl)c3)CC2)=NC1=O
InChIInChI=1S/C17H20ClN3OS/c1-11(2)15-16(22)19-17(23-15)21-8-6-20(7-9-21)13-5-4-12(3)14(18)10-13/h4-5,10H,6-9H2,1-3H3
InChIKeyPNFLUKOYAMBATQ-UHFFFAOYSA-N
XLogP3.69
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.69
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

5-(4-Dimethylamino-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 715217
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-6-propyl-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546918
(5E)-2-[(2-chlorophenyl)amino]-5-[4-(dimethylamino)benzylidene]-1,3-thiazol-4(5H)-one
CID 135442979
7-[[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2498970
2-[(3-chloro-4-methylphenyl)(methyl)amino]-1,3-thiazol-4(5H)-one
CID 894949
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 684175
2-(4-(4-chlorophenyl)piperazin-1-yl)-5-(propan-2-ylidene)thiazol-4(5H)-one
CID 884205
2-[4-(3-chlorophenyl)-1-piperazinyl]-5-(1-methylethylidene)-1,3-thiazol-4(5H)-one
CID 885087
5-Cyclohexylidene-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1345954
N~4~-(3-chloro-4-methylphenyl)-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-4-piperidinecarboxamide
CID 16012094
5-Isopropylidene-2-(4-p-tolyl-piperazin-1-yl)-thiazol-4-one
CID 705767
5-Isopropylidene-2-(4-m-tolyl-piperazin-1-yl)-thiazol-4-one
CID 775545

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one?
The IUPAC name of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one (CID 885232) is 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one is CC(C)=C1SC(N2CCN(c3ccc(C)c(Cl)c3)CC2)=NC1=O.
What is the InChIKey of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one?
The InChIKey is PNFLUKOYAMBATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-11(2)15-16(22)19-17(23-15)21-8-6-20(7-9-21)13-5-4-12(3)14(18)10-13/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one?
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one has a molecular weight of 349.89 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one is sourced from PubChem (CID 885232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).