(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C13H8ClNO2S — CID 2277127

IUPAC(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O
InChIInChI=1S/C13H8ClNO2S/c1-2-7-15-12(16)11(18-13(15)17)8-9-5-3-4-6-10(9)14/h1,3-6,8H,7H2/b11-8-
InChIKeyCWTWDJUZGAVSHB-FLIBITNWSA-N
MW277.73 g/mol
LogP3.01
Rot. Bonds2

About (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 2277127) has the molecular formula C13H8ClNO2S and a molecular weight of 277.73 g/mol. Its IUPAC name is (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID2277127
Molecular FormulaC13H8ClNO2S
Molecular Weight277.73 g/mol
Exact Mass277.00
IUPAC Name(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O
InChIInChI=1S/C13H8ClNO2S/c1-2-7-15-12(16)11(18-13(15)17)8-9-5-3-4-6-10(9)14/h1,3-6,8H,7H2/b11-8-
InChIKeyCWTWDJUZGAVSHB-FLIBITNWSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-nitrophenolate
CID 2289419
(5Z)-3-prop-2-ynyl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1311554
(5E)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326908
(5Z)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6520419
(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1332334
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318260
(5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2286969
5-[(4-fluorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1326915
5-[(1-phenylpyrrol-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1334258
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 6083714
3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3552312
5-[(2-chlorophenyl)methylidene]-3-[(cyclohexylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 171132084

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 2277127) is (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O.
What is the InChIKey of (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is CWTWDJUZGAVSHB-FLIBITNWSA-N. The full InChI is InChI=1S/C13H8ClNO2S/c1-2-7-15-12(16)11(18-13(15)17)8-9-5-3-4-6-10(9)14/h1,3-6,8H,7H2/b11-8-.
What are the key properties of (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 277.73 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chlorophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2277127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).