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

C25H23NO2S2 — CID 4217368

IUPAC5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc2ccccc2c1C=C1SC(=S)N(c2ccccc2C)C1=O
InChIInChI=1S/C25H23NO2S2/c1-3-4-15-28-22-14-13-18-10-6-7-11-19(18)20(22)16-23-24(27)26(25(29)30-23)21-12-8-5-9-17(21)2/h5-14,16H,3-4,15H2,1-2H3
InChIKeyQWTNMZAEIQXBSQ-UHFFFAOYSA-N
MW433.60 g/mol
LogP6.73
Rot. Bonds6

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

5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4217368) has the molecular formula C25H23NO2S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4217368
Molecular FormulaC25H23NO2S2
Molecular Weight433.60 g/mol
Exact Mass433.12
IUPAC Name5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc2ccccc2c1C=C1SC(=S)N(c2ccccc2C)C1=O
InChIInChI=1S/C25H23NO2S2/c1-3-4-15-28-22-14-13-18-10-6-7-11-19(18)20(22)16-23-24(27)26(25(29)30-23)21-12-8-5-9-17(21)2/h5-14,16H,3-4,15H2,1-2H3
InChIKeyQWTNMZAEIQXBSQ-UHFFFAOYSA-N
XLogP6.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719642
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336421
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345819
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333468
2-[5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3481285
(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354855
3-(2-methylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3773113
(2S)-2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9152961
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349832
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188339
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4217368) is 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc2ccccc2c1C=C1SC(=S)N(c2ccccc2C)C1=O.
What is the InChIKey of 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QWTNMZAEIQXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S2/c1-3-4-15-28-22-14-13-18-10-6-7-11-19(18)20(22)16-23-24(27)26(25(29)30-23)21-12-8-5-9-17(21)2/h5-14,16H,3-4,15H2,1-2H3.
What are the key properties of 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.60 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4217368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).