5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione

C18H21ClN3O3S+ — CID 3274580

IUPAC5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
SMILESC[NH+]1CCN(C(=O)CCN2C(=O)SC(=Cc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C18H20ClN3O3S/c1-20-8-10-21(11-9-20)16(23)6-7-22-17(24)15(26-18(22)25)12-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3/p+1
InChIKeyLTSQSTMEVNPZQL-UHFFFAOYSA-O
MW394.90 g/mol
LogP1.12
Rot. Bonds4

About 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione

5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3274580) has the molecular formula C18H21ClN3O3S+ and a molecular weight of 394.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
PubChem CID3274580
Molecular FormulaC18H21ClN3O3S+
Molecular Weight394.90 g/mol
Exact Mass394.10
IUPAC Name5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
SMILESC[NH+]1CCN(C(=O)CCN2C(=O)SC(=Cc3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C18H20ClN3O3S/c1-20-8-10-21(11-9-20)16(23)6-7-22-17(24)15(26-18(22)25)12-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3/p+1
InChIKeyLTSQSTMEVNPZQL-UHFFFAOYSA-O
XLogP1.12
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2275661
5-[(4-chlorophenyl)methylidene]-3-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759630
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651
5-(furan-2-ylmethylidene)-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7157797
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3898055
4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2939196
N-(4-chlorophenyl)-4-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanamide
CID 6295927
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 51330539
(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419152

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione (CID 3274580) is 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione is C[NH+]1CCN(C(=O)CCN2C(=O)SC(=Cc3ccc(Cl)cc3)C2=O)CC1.
What is the InChIKey of 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LTSQSTMEVNPZQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3O3S/c1-20-8-10-21(11-9-20)16(23)6-7-22-17(24)15(26-18(22)25)12-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3/p+1.
What are the key properties of 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 394.90 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3274580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).