(5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H21ClFNO4S — CID 126075585

IUPAC(5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O
InChIInChI=1S/C22H21ClFNO4S/c1-3-4-9-25-21(26)19(30-22(25)27)12-14-10-16(23)20(18(11-14)28-2)29-13-15-7-5-6-8-17(15)24/h5-8,10-12H,3-4,9,13H2,1-2H3/b19-12-
InChIKeyLYOYZPNMGAYWBI-UNOMPAQXSA-N
MW449.93 g/mol
LogP5.90
Rot. Bonds8

About (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126075585) has the molecular formula C22H21ClFNO4S and a molecular weight of 449.93 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126075585
Molecular FormulaC22H21ClFNO4S
Molecular Weight449.93 g/mol
Exact Mass449.09
IUPAC Name(5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O
InChIInChI=1S/C22H21ClFNO4S/c1-3-4-9-25-21(26)19(30-22(25)27)12-14-10-16(23)20(18(11-14)28-2)29-13-15-7-5-6-8-17(15)24/h5-8,10-12H,3-4,9,13H2,1-2H3/b19-12-
InChIKeyLYOYZPNMGAYWBI-UNOMPAQXSA-N
XLogP5.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1303609
(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126238160
(5E)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208942
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126211240
(5E)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126143849
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244687
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124668088
(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126248329
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126154701
5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 1284083
(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126013716
(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2286934

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126075585) is (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O.
What is the InChIKey of (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LYOYZPNMGAYWBI-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21ClFNO4S/c1-3-4-9-25-21(26)19(30-22(25)27)12-14-10-16(23)20(18(11-14)28-2)29-13-15-7-5-6-8-17(15)24/h5-8,10-12H,3-4,9,13H2,1-2H3/b19-12-.
What are the key properties of (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 449.93 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126075585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).