(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione

C18H11ClN2O5S — CID 1247974

IUPAC(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C18H11ClN2O5S/c19-12(9-11-1-3-14(4-2-11)21(25)26)10-16-17(23)20(18(24)27-16)13-5-7-15(22)8-6-13/h1-10,22H/b12-9-,16-10-
InChIKeyWUMXMPVWMWCKFY-MNXDUIDKSA-N
MW402.82 g/mol
LogP4.66
Rot. Bonds4

About (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 1247974) has the molecular formula C18H11ClN2O5S and a molecular weight of 402.82 g/mol. Its IUPAC name is (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
PubChem CID1247974
Molecular FormulaC18H11ClN2O5S
Molecular Weight402.82 g/mol
Exact Mass402.01
IUPAC Name(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(O)cc1
InChIInChI=1S/C18H11ClN2O5S/c19-12(9-11-1-3-14(4-2-11)21(25)26)10-16-17(23)20(18(24)27-16)13-5-7-15(22)8-6-13/h1-10,22H/b12-9-,16-10-
InChIKeyWUMXMPVWMWCKFY-MNXDUIDKSA-N
XLogP4.66
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione (CID 1247974) is (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(O)cc1.
What is the InChIKey of (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is WUMXMPVWMWCKFY-MNXDUIDKSA-N. The full InChI is InChI=1S/C18H11ClN2O5S/c19-12(9-11-1-3-14(4-2-11)21(25)26)10-16-17(23)20(18(24)27-16)13-5-7-15(22)8-6-13/h1-10,22H/b12-9-,16-10-.
What are the key properties of (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 402.82 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1247974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).