(5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C22H23NO4S — CID 18837092

IUPAC(5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCc1ccc(N2C(=O)S/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H23NO4S/c1-4-5-6-15-7-10-17(11-8-15)23-21(24)20(28-22(23)25)14-16-9-12-18(26-2)19(13-16)27-3/h7-14H,4-6H2,1-3H3/b20-14-
InChIKeyGQGVPJNYKBCNOV-ZHZULCJRSA-N
MW397.50 g/mol
LogP5.29
Rot. Bonds7

About (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18837092) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18837092
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCc1ccc(N2C(=O)S/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H23NO4S/c1-4-5-6-15-7-10-17(11-8-15)23-21(24)20(28-22(23)25)14-16-9-12-18(26-2)19(13-16)27-3/h7-14H,4-6H2,1-3H3/b20-14-
InChIKeyGQGVPJNYKBCNOV-ZHZULCJRSA-N
XLogP5.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.29
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

(5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837095
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2258657
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1357254
(5Z)-3-(4-butylphenyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837134
(5Z)-3-(4-butylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18837165
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2022309
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
(5Z)-3-(4-butylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18837107
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 124653534
(5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18837104
(5Z)-3-(4-ethylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136178
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840780

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18837092) is (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCc1ccc(N2C(=O)S/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GQGVPJNYKBCNOV-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-4-5-6-15-7-10-17(11-8-15)23-21(24)20(28-22(23)25)14-16-9-12-18(26-2)19(13-16)27-3/h7-14H,4-6H2,1-3H3/b20-14-.
What are the key properties of (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 397.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).