(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione

C28H20ClNO3S — CID 6104770

IUPAC(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc2ccccc2c1
InChIInChI=1S/C28H20ClNO3S/c29-24-11-5-3-10-23(24)18-33-25-12-6-4-9-22(25)16-26-27(31)30(28(32)34-26)17-19-13-14-20-7-1-2-8-21(20)15-19/h1-16H,17-18H2/b26-16+
InChIKeyBKJJFABQYUHNJD-WGOQTCKBSA-N
MW485.99 g/mol
LogP7.31
Rot. Bonds6

About (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 6104770) has the molecular formula C28H20ClNO3S and a molecular weight of 485.99 g/mol. Its IUPAC name is (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID6104770
Molecular FormulaC28H20ClNO3S
Molecular Weight485.99 g/mol
Exact Mass485.09
IUPAC Name(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc2ccccc2c1
InChIInChI=1S/C28H20ClNO3S/c29-24-11-5-3-10-23(24)18-33-25-12-6-4-9-22(25)16-26-27(31)30(28(32)34-26)17-19-13-14-20-7-1-2-8-21(20)15-19/h1-16H,17-18H2/b26-16+
InChIKeyBKJJFABQYUHNJD-WGOQTCKBSA-N
XLogP7.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126134324
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665294
(5Z)-3-[(3-bromophenyl)methyl]-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126173903
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126063349
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664446
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124668446
N-(4-chlorophenyl)-2-[(5Z)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126161428
(5E)-3-[(2-bromophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667517
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667783
3-[2-[(E)-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418085
(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668098
2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178813

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 6104770) is (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)N1Cc1ccc2ccccc2c1.
What is the InChIKey of (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is BKJJFABQYUHNJD-WGOQTCKBSA-N. The full InChI is InChI=1S/C28H20ClNO3S/c29-24-11-5-3-10-23(24)18-33-25-12-6-4-9-22(25)16-26-27(31)30(28(32)34-26)17-19-13-14-20-7-1-2-8-21(20)15-19/h1-16H,17-18H2/b26-16+.
What are the key properties of (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 485.99 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6104770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).