ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate

C19H17NO4S2 — CID 7341817

IUPACethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2ccccc2c1/C=C1/SC(=S)N(C)C1=O
InChIInChI=1S/C19H17NO4S2/c1-3-23-17(21)11-24-15-9-8-12-6-4-5-7-13(12)14(15)10-16-18(22)20(2)19(25)26-16/h4-10H,3,11H2,1-2H3/b16-10+
InChIKeySRQVKRXFDMKIQP-MHWRWJLKSA-N
MW387.48 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate

ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate (PubChem CID 7341817) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate
PubChem CID7341817
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Nameethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate
SMILESCCOC(=O)COc1ccc2ccccc2c1/C=C1/SC(=S)N(C)C1=O
InChIInChI=1S/C19H17NO4S2/c1-3-23-17(21)11-24-15-9-8-12-6-4-5-7-13(12)14(15)10-16-18(22)20(2)19(25)26-16/h4-10H,3,11H2,1-2H3/b16-10+
InChIKeySRQVKRXFDMKIQP-MHWRWJLKSA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
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

ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873312
(5Z)-3-amino-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 101000075
2-[5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3481285
propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198274
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333468
(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719642
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126212585
5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4217368
ethyl 2-[2-methoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873098
(2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152961
ethyl 2-[2-[[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2930399
ethyl 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182940

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate (CID 7341817) is ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate is CCOC(=O)COc1ccc2ccccc2c1/C=C1/SC(=S)N(C)C1=O.
What is the InChIKey of ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate?
The InChIKey is SRQVKRXFDMKIQP-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-3-23-17(21)11-24-15-9-8-12-6-4-5-7-13(12)14(15)10-16-18(22)20(2)19(25)26-16/h4-10H,3,11H2,1-2H3/b16-10+.
What are the key properties of ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate?
ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate has a molecular weight of 387.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 7341817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).