(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H23NO4S2 — CID 21191280

IUPAC(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1OC
InChIInChI=1S/C23H23NO4S2/c1-4-5-18-19(11-10-17(14(2)25)21(18)27-3)28-13-16-8-6-15(7-9-16)12-20-22(26)24-23(29)30-20/h6-12H,4-5,13H2,1-3H3,(H,24,26,29)/b20-12-
InChIKeyRLDHABCWAOLRBS-NDENLUEZSA-N
MW441.57 g/mol
LogP4.92
Rot. Bonds8

About (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 21191280) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID21191280
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Name(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1OC
InChIInChI=1S/C23H23NO4S2/c1-4-5-18-19(11-10-17(14(2)25)21(18)27-3)28-13-16-8-6-15(7-9-16)12-20-22(26)24-23(29)30-20/h6-12H,4-5,13H2,1-3H3,(H,24,26,29)/b20-12-
InChIKeyRLDHABCWAOLRBS-NDENLUEZSA-N
XLogP4.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191290
disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride
CID 173285019
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6047197
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71834755
5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173120459
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
methyl 4-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3315900
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2848928
(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614900
5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3445411

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 21191280) is (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(C)=O)c1OC.
What is the InChIKey of (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RLDHABCWAOLRBS-NDENLUEZSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-4-5-18-19(11-10-17(14(2)25)21(18)27-3)28-13-16-8-6-15(7-9-16)12-20-22(26)24-23(29)30-20/h6-12H,4-5,13H2,1-3H3,(H,24,26,29)/b20-12-.
What are the key properties of (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-acetyl-3-methoxy-2-propylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 21191280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).