(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H21NO2S2 — CID 2719642

IUPAC(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccccc2C)C1=O
InChIInChI=1S/C24H21NO2S2/c1-3-14-27-21-13-12-17-9-5-6-10-18(17)19(21)15-22-23(26)25(24(28)29-22)20-11-7-4-8-16(20)2/h4-13,15H,3,14H2,1-2H3/b22-15+
InChIKeyCUUTUILDMVKXKJ-PXLXIMEGSA-N
MW419.57 g/mol
LogP6.34
Rot. Bonds5

About (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2719642) has the molecular formula C24H21NO2S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2719642
Molecular FormulaC24H21NO2S2
Molecular Weight419.57 g/mol
Exact Mass419.10
IUPAC Name(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccccc2C)C1=O
InChIInChI=1S/C24H21NO2S2/c1-3-14-27-21-13-12-17-9-5-6-10-18(17)19(21)15-22-23(26)25(24(28)29-22)20-11-7-4-8-16(20)2/h4-13,15H,3,14H2,1-2H3/b22-15+
InChIKeyCUUTUILDMVKXKJ-PXLXIMEGSA-N
XLogP6.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4217368
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333468
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349832
(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354855
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336421
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188339
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354772
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345819
(5E)-3-(3,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772601
3-phenyl-5-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2919178
2-[5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3481285
3-(2-methylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3773113

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2719642) is (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccccc2C)C1=O.
What is the InChIKey of (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CUUTUILDMVKXKJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H21NO2S2/c1-3-14-27-21-13-12-17-9-5-6-10-18(17)19(21)15-22-23(26)25(24(28)29-22)20-11-7-4-8-16(20)2/h4-13,15H,3,14H2,1-2H3/b22-15+.
What are the key properties of (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 419.57 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2719642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).