ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C20H19NO3S2 — CID 19182940

IUPACethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCCOC(=O)CCCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIInChI=1S/C20H19NO3S2/c1-2-24-18(22)11-6-12-21-19(23)17(26-20(21)25)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-5,7-10,13H,2,6,11-12H2,1H3/b17-13-
InChIKeyMUIZWVWIDWWJQV-LGMDPLHJSA-N
MW385.51 g/mol
LogP4.38
Rot. Bonds6

About ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19182940) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID19182940
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Nameethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCCOC(=O)CCCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIInChI=1S/C20H19NO3S2/c1-2-24-18(22)11-6-12-21-19(23)17(26-20(21)25)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-5,7-10,13H,2,6,11-12H2,1H3/b17-13-
InChIKeyMUIZWVWIDWWJQV-LGMDPLHJSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
(5Z)-3-hexyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6511282
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
3-(3-methoxypropyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874966
ethyl 4-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182347
ethyl 3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2852822
ethyl 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2250537
ethyl 4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182254
ethyl 4-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182881
ethyl 4-[(5E)-5-[(3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199323
2-[5-[[2-(4-ethoxy-4-oxobutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139695992
methyl 4-[(5Z)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19182940) is ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOC(=O)CCCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S.
What is the InChIKey of ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is MUIZWVWIDWWJQV-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-2-24-18(22)11-6-12-21-19(23)17(26-20(21)25)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-5,7-10,13H,2,6,11-12H2,1H3/b17-13-.
What are the key properties of ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 385.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19182940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).