(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one

C20H22N3O2S+ — CID 2027541

IUPAC(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
SMILESCc1ccc(-c2ccc(/C=C3\SC(N4CC[NH+](C)CC4)=NC3=O)o2)cc1
InChIInChI=1S/C20H21N3O2S/c1-14-3-5-15(6-4-14)17-8-7-16(25-17)13-18-19(24)21-20(26-18)23-11-9-22(2)10-12-23/h3-8,13H,9-12H2,1-2H3/p+1/b18-13-
InChIKeyZHLPRTZCIDGNBD-AQTBWJFISA-O
MW368.48 g/mol
LogP2.06
Rot. Bonds2

About (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one (PubChem CID 2027541) has the molecular formula C20H22N3O2S+ and a molecular weight of 368.48 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
PubChem CID2027541
Molecular FormulaC20H22N3O2S+
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
SMILESCc1ccc(-c2ccc(/C=C3\SC(N4CC[NH+](C)CC4)=NC3=O)o2)cc1
InChIInChI=1S/C20H21N3O2S/c1-14-3-5-15(6-4-14)17-8-7-16(25-17)13-18-19(24)21-20(26-18)23-11-9-22(2)10-12-23/h3-8,13H,9-12H2,1-2H3/p+1/b18-13-
InChIKeyZHLPRTZCIDGNBD-AQTBWJFISA-O
XLogP2.06
TPSA50.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 936576
2-morpholin-4-yl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 3126408
2-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1423604
3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
CID 7025052
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2905221
2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1115790
(5Z)-2-(azepan-1-yl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 21234651
1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 1332553
3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3136009
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 5089490
(5Z)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1345920
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 7655270

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one (CID 2027541) is (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one is Cc1ccc(-c2ccc(/C=C3\SC(N4CC[NH+](C)CC4)=NC3=O)o2)cc1.
What is the InChIKey of (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
The InChIKey is ZHLPRTZCIDGNBD-AQTBWJFISA-O. The full InChI is InChI=1S/C20H21N3O2S/c1-14-3-5-15(6-4-14)17-8-7-16(25-17)13-18-19(24)21-20(26-18)23-11-9-22(2)10-12-23/h3-8,13H,9-12H2,1-2H3/p+1/b18-13-.
What are the key properties of (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one has a molecular weight of 368.48 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 2027541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).