propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate

C24H25NO6S2 — CID 19198409

IUPACpropyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S
InChIInChI=1S/C24H25NO6S2/c1-5-11-31-23(27)20(16-9-7-6-8-10-16)25-22(26)19(33-24(25)32)14-15-12-17(28-2)21(30-4)18(13-15)29-3/h6-10,12-14,20H,5,11H2,1-4H3/b19-14-
InChIKeyJDNUWHKDBBKDQQ-RGEXLXHISA-N
MW487.60 g/mol
LogP4.61
Rot. Bonds9

About propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate

propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198409) has the molecular formula C24H25NO6S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

Compound Namepropyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate
PubChem CID19198409
Molecular FormulaC24H25NO6S2
Molecular Weight487.60 g/mol
Exact Mass487.11
IUPAC Namepropyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate
SMILESCCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S
InChIInChI=1S/C24H25NO6S2/c1-5-11-31-23(27)20(16-9-7-6-8-10-16)25-22(26)19(33-24(25)32)14-15-12-17(28-2)21(30-4)18(13-15)29-3/h6-10,12-14,20H,5,11H2,1-4H3/b19-14-
InChIKeyJDNUWHKDBBKDQQ-RGEXLXHISA-N
XLogP4.61
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198059
propyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198222
propyl 2-[(5E)-5-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198296
methyl 2-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197788
ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198062
propyl 2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198258
ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197976
propyl 2-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198268
methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197789
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197757
propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198352
ethyl 2-[(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198063

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate?
The IUPAC name of propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198409) is propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate.
What is the SMILES notation for propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate?
The canonical SMILES for propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S.
What is the InChIKey of propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate?
The InChIKey is JDNUWHKDBBKDQQ-RGEXLXHISA-N. The full InChI is InChI=1S/C24H25NO6S2/c1-5-11-31-23(27)20(16-9-7-6-8-10-16)25-22(26)19(33-24(25)32)14-15-12-17(28-2)21(30-4)18(13-15)29-3/h6-10,12-14,20H,5,11H2,1-4H3/b19-14-.
What are the key properties of propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate?
propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 487.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).