(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C21H21ClN2O4S — CID 126222757

IUPAC(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@H]2C)C1=O
InChIInChI=1S/C21H21ClN2O4S/c1-3-10-28-17-8-7-16(22)11-15(17)12-18-20(26)24(21(27)29-18)13-19(25)23-9-5-4-6-14(23)2/h1,7-8,11-12,14H,4-6,9-10,13H2,2H3/b18-12-/t14-/m1/s1
InChIKeyJIPDDSLBKUCTKK-IIMQCXAKSA-N
MW432.93 g/mol
LogP3.79
Rot. Bonds5

About (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126222757) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126222757
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@H]2C)C1=O
InChIInChI=1S/C21H21ClN2O4S/c1-3-10-28-17-8-7-16(22)11-15(17)12-18-20(26)24(21(27)29-18)13-19(25)23-9-5-4-6-14(23)2/h1,7-8,11-12,14H,4-6,9-10,13H2,2H3/b18-12-/t14-/m1/s1
InChIKeyJIPDDSLBKUCTKK-IIMQCXAKSA-N
XLogP3.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126205244
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126216076
(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126214738
(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126214735
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126216294
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126218992
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126218994
(5Z)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215798
5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 3982363
(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 124550947
(5Z)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215676
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126209292

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126222757) is (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCC[C@H]2C)C1=O.
What is the InChIKey of (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JIPDDSLBKUCTKK-IIMQCXAKSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-3-10-28-17-8-7-16(22)11-15(17)12-18-20(26)24(21(27)29-18)13-19(25)23-9-5-4-6-14(23)2/h1,7-8,11-12,14H,4-6,9-10,13H2,2H3/b18-12-/t14-/m1/s1.
What are the key properties of (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 432.93 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126222757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).