3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H11ClN2O5S — CID 2937881

IUPAC3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClN2O5S/c1-25-14-6-5-10(7-13(14)20(23)24)8-15-16(21)19(17(22)26-15)12-4-2-3-11(18)9-12/h2-9H,1H3
InChIKeyWHWLAYCSTWUWSR-UHFFFAOYSA-N
MW390.80 g/mol
LogP4.50
Rot. Bonds4

About 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2937881) has the molecular formula C17H11ClN2O5S and a molecular weight of 390.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2937881
Molecular FormulaC17H11ClN2O5S
Molecular Weight390.80 g/mol
Exact Mass390.01
IUPAC Name3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClN2O5S/c1-25-14-6-5-10(7-13(14)20(23)24)8-15-16(21)19(17(22)26-15)12-4-2-3-11(18)9-12/h2-9H,1H3
InChIKeyWHWLAYCSTWUWSR-UHFFFAOYSA-N
XLogP4.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 54.50
H-Bond Donors ≤ 50
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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Related Compounds

(5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126207745
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837319
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
(5Z)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1284073
(5E)-3-(3-chlorophenyl)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126222450
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345299
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 124653534
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 126349128
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 50871602
3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2910899
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1332240

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2937881) is 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(C=C2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WHWLAYCSTWUWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O5S/c1-25-14-6-5-10(7-13(14)20(23)24)8-15-16(21)19(17(22)26-15)12-4-2-3-11(18)9-12/h2-9H,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 390.80 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2937881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).