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

C22H21BrFNO4S — CID 126058370

IUPAC(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O
InChIInChI=1S/C22H21BrFNO4S/c1-3-4-8-25-21(26)19(30-22(25)27)12-15-10-17(23)20(18(11-15)28-2)29-13-14-6-5-7-16(24)9-14/h5-7,9-12H,3-4,8,13H2,1-2H3/b19-12-
InChIKeyFKHKSCOCSQZKHT-UNOMPAQXSA-N
MW494.38 g/mol
LogP6.01
Rot. Bonds8

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

(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione (PubChem CID 126058370) has the molecular formula C22H21BrFNO4S and a molecular weight of 494.38 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
PubChem CID126058370
Molecular FormulaC22H21BrFNO4S
Molecular Weight494.38 g/mol
Exact Mass493.04
IUPAC Name(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O
InChIInChI=1S/C22H21BrFNO4S/c1-3-4-8-25-21(26)19(30-22(25)27)12-15-10-17(23)20(18(11-15)28-2)29-13-14-6-5-7-16(24)9-14/h5-7,9-12H,3-4,8,13H2,1-2H3/b19-12-
InChIKeyFKHKSCOCSQZKHT-UNOMPAQXSA-N
XLogP6.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 56.01
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

(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126246736
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126134112
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244687
ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017339
(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126250903
2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126281261
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126146060
2-[(5E)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126354413
(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339908
ethyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126055824
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135630
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220746

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione (CID 126058370) is (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O.
What is the InChIKey of (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
The InChIKey is FKHKSCOCSQZKHT-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21BrFNO4S/c1-3-4-8-25-21(26)19(30-22(25)27)12-15-10-17(23)20(18(11-15)28-2)29-13-14-6-5-7-16(24)9-14/h5-7,9-12H,3-4,8,13H2,1-2H3/b19-12-.
What are the key properties of (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione has a molecular weight of 494.38 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126058370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).