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

C16H18ClN3OS — CID 885087

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one
SMILESCC(C)=C1SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O
InChIInChI=1S/C16H18ClN3OS/c1-11(2)14-15(21)18-16(22-14)20-8-6-19(7-9-20)13-5-3-4-12(17)10-13/h3-5,10H,6-9H2,1-2H3
InChIKeyFGQKDQZUFNBIPZ-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.39
Rot. Bonds1

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

2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one (PubChem CID 885087) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one
PubChem CID885087
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one
SMILESCC(C)=C1SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O
InChIInChI=1S/C16H18ClN3OS/c1-11(2)14-15(21)18-16(22-14)20-8-6-19(7-9-20)13-5-3-4-12(17)10-13/h3-5,10H,6-9H2,1-2H3
InChIKeyFGQKDQZUFNBIPZ-UHFFFAOYSA-N
XLogP3.39
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.39
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

3-{4-[4-(3-Chloro-phenyl)-piperazin-1-yl]-butyl}-2-methyl-thiazolidin-4-one
CID 10571019
3-{4-[4-(3-Chloro-phenyl)-piperazin-1-yl]-butyl}-thiazolidin-4-one
CID 10831936
3-{4-[4-(3-Chloro-phenyl)-piperazin-1-yl]-butyl}-2,2-dimethyl-thiazolidin-4-one
CID 11794256
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-prop-1-en-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009185
2-(4-(3-chloro-4-methylphenyl)piperazin-1-yl)-5-(propan-2-ylidene)thiazol-4(5H)-one
CID 885232
7-[[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2498970
N-(3-chlorophenyl)-3-methyl-2-(methylimino)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxamide hydrobromide
CID 2936824
6-[4-(3-Chlorophenyl)piperazin-1-yl]sulfonyl-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 23004541
2-(4-(4-chlorophenyl)piperazin-1-yl)-5-(propan-2-ylidene)thiazol-4(5H)-one
CID 884205
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
(2Z)-N-(3-chlorophenyl)-3-methyl-2-(methylimino)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxamide
CID 713488

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one (CID 885087) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one is CC(C)=C1SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one?
The InChIKey is FGQKDQZUFNBIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-11(2)14-15(21)18-16(22-14)20-8-6-19(7-9-20)13-5-3-4-12(17)10-13/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one?
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one has a molecular weight of 335.86 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-5-propan-2-ylidene-1,3-thiazol-4-one is sourced from PubChem (CID 885087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).