3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H14ClFN2O6S — CID 4100767

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H14ClFN2O6S/c1-2-29-15-7-10(6-14(17(15)24)23(27)28)8-16-18(25)22(19(26)30-16)9-11-12(20)4-3-5-13(11)21/h3-8,24H,2,9H2,1H3
InChIKeyPYSQHDWYBFNPHS-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.73
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4100767) has the molecular formula C19H14ClFN2O6S and a molecular weight of 452.85 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4100767
Molecular FormulaC19H14ClFN2O6S
Molecular Weight452.85 g/mol
Exact Mass452.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H14ClFN2O6S/c1-2-29-15-7-10(6-14(17(15)24)23(27)28)8-16-18(25)22(19(26)30-16)9-11-12(20)4-3-5-13(11)21/h3-8,24H,2,9H2,1H3
InChIKeyPYSQHDWYBFNPHS-UHFFFAOYSA-N
XLogP4.73
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,6-dichlorophenyl)methyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124665984
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668434
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4051444
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640604
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1344729
3-[(2-chlorophenyl)methyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2904479
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668467
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668468
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498692
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640776
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498727
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18773172

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 4100767) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PYSQHDWYBFNPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O6S/c1-2-29-15-7-10(6-14(17(15)24)23(27)28)8-16-18(25)22(19(26)30-16)9-11-12(20)4-3-5-13(11)21/h3-8,24H,2,9H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 452.85 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4100767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).