(5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C23H18N2O2S — CID 1318199

IUPAC(5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O
InChIInChI=1S/C23H18N2O2S/c1-4-11-24-22(26)21(28-23(24)27)14-19-12-15(2)25(16(19)3)20-10-9-17-7-5-6-8-18(17)13-20/h1,5-10,12-14H,11H2,2-3H3/b21-14-
InChIKeyGIXCTTODPQKGPP-STZFKDTASA-N
MW386.48 g/mol
LogP4.92
Rot. Bonds3

About (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1318199) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1318199
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name(5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O
InChIInChI=1S/C23H18N2O2S/c1-4-11-24-22(26)21(28-23(24)27)14-19-12-15(2)25(16(19)3)20-10-9-17-7-5-6-8-18(17)13-20/h1,5-10,12-14H,11H2,2-3H3/b21-14-
InChIKeyGIXCTTODPQKGPP-STZFKDTASA-N
XLogP4.92
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6083714
(5E)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1321237
5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3459433
(5E)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126250321
4-[3-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 2178970
(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1320132
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1321781
(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126048074
5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 5112642
(5E)-5-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126078619
3-ethyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1306735
(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126149304

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1318199) is (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O.
What is the InChIKey of (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is GIXCTTODPQKGPP-STZFKDTASA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-4-11-24-22(26)21(28-23(24)27)14-19-12-15(2)25(16(19)3)20-10-9-17-7-5-6-8-18(17)13-20/h1,5-10,12-14H,11H2,2-3H3/b21-14-.
What are the key properties of (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 386.48 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1318199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).