(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H25NO3S2 — CID 2280291

IUPAC(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc2ccc(OCC)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c2c1
InChIInChI=1S/C26H25NO3S2/c1-3-29-20-12-10-19-11-13-23(30-4-2)22(21(19)16-20)17-24-25(28)27(26(31)32-24)15-14-18-8-6-5-7-9-18/h5-13,16-17H,3-4,14-15H2,1-2H3/b24-17-
InChIKeyORQQBFMBYWAKGP-ULJHMMPZSA-N
MW463.62 g/mol
LogP6.08
Rot. Bonds8

About (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2280291) has the molecular formula C26H25NO3S2 and a molecular weight of 463.62 g/mol. Its IUPAC name is (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2280291
Molecular FormulaC26H25NO3S2
Molecular Weight463.62 g/mol
Exact Mass463.13
IUPAC Name(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc2ccc(OCC)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c2c1
InChIInChI=1S/C26H25NO3S2/c1-3-29-20-12-10-19-11-13-23(30-4-2)22(21(19)16-20)17-24-25(28)27(26(31)32-24)15-14-18-8-6-5-7-9-18/h5-13,16-17H,3-4,14-15H2,1-2H3/b24-17-
InChIKeyORQQBFMBYWAKGP-ULJHMMPZSA-N
XLogP6.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.08
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

5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2911849
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126040432
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
2-[2-ethoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421323
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3561617
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552190
(5S)-5-[(2,7-diethoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126153184
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126049522
5-[(2,4-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3958527
2-[5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3481285
2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 2286262
N-(4-ethoxyphenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126264297

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2280291) is (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc2ccc(OCC)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c2c1.
What is the InChIKey of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ORQQBFMBYWAKGP-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H25NO3S2/c1-3-29-20-12-10-19-11-13-23(30-4-2)22(21(19)16-20)17-24-25(28)27(26(31)32-24)15-14-18-8-6-5-7-9-18/h5-13,16-17H,3-4,14-15H2,1-2H3/b24-17-.
What are the key properties of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 463.62 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2280291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).