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

C19H23NO5S2 — CID 19199469

IUPACpropyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCCCOC(=O)CCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S
InChIInChI=1S/C19H23NO5S2/c1-4-10-25-17(21)6-5-9-20-18(22)16(27-19(20)26)12-13-11-14(23-2)7-8-15(13)24-3/h7-8,11-12H,4-6,9-10H2,1-3H3/b16-12-
InChIKeyVAZLSRQKUHWXHF-VBKFSLOCSA-N
MW409.53 g/mol
LogP3.64
Rot. Bonds9

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

propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199469) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Namepropyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID19199469
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Namepropyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCCCOC(=O)CCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S
InChIInChI=1S/C19H23NO5S2/c1-4-10-25-17(21)6-5-9-20-18(22)16(27-19(20)26)12-13-11-14(23-2)7-8-15(13)24-3/h7-8,11-12H,4-6,9-10H2,1-3H3/b16-12-
InChIKeyVAZLSRQKUHWXHF-VBKFSLOCSA-N
XLogP3.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182671
propyl 4-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199479
methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182670
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402
pentyl 6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 6203573
ethyl 3-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182672
propyl 3-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182737
propyl 4-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199483
ethyl 4-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182503
4-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 2015801
propyl 3-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182418
propyl 4-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199529

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199469) is propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCCOC(=O)CCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S.
What is the InChIKey of propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is VAZLSRQKUHWXHF-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-4-10-25-17(21)6-5-9-20-18(22)16(27-19(20)26)12-13-11-14(23-2)7-8-15(13)24-3/h7-8,11-12H,4-6,9-10H2,1-3H3/b16-12-.
What are the key properties of propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 409.53 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).