(5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C23H18FNO4S — CID 1231154

IUPAC(5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc2ccc(OC)c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1
InChIInChI=1S/C23H18FNO4S/c1-28-17-9-5-15-6-10-20(29-2)19(18(15)11-17)12-21-22(26)25(23(27)30-21)13-14-3-7-16(24)8-4-14/h3-12H,13H2,1-2H3/b21-12-
InChIKeyGYHVBIMSUBGHQY-MTJSOVHGSA-N
MW423.47 g/mol
LogP5.23
Rot. Bonds5

About (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1231154) has the molecular formula C23H18FNO4S and a molecular weight of 423.47 g/mol. Its IUPAC name is (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1231154
Molecular FormulaC23H18FNO4S
Molecular Weight423.47 g/mol
Exact Mass423.09
IUPAC Name(5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc2ccc(OC)c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1
InChIInChI=1S/C23H18FNO4S/c1-28-17-9-5-15-6-10-20(29-2)19(18(15)11-17)12-21-22(26)25(23(27)30-21)13-14-3-7-16(24)8-4-14/h3-12H,13H2,1-2H3/b21-12-
InChIKeyGYHVBIMSUBGHQY-MTJSOVHGSA-N
XLogP5.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1231154) is (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1.
What is the InChIKey of (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is GYHVBIMSUBGHQY-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H18FNO4S/c1-28-17-9-5-15-6-10-20(29-2)19(18(15)11-17)12-21-22(26)25(23(27)30-21)13-14-3-7-16(24)8-4-14/h3-12H,13H2,1-2H3/b21-12-.
What are the key properties of (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 423.47 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1231154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).