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

C22H17NO2S3 — CID 126336354

IUPAC(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2cccc(SC)c2)C1=O
InChIInChI=1S/C22H17NO2S3/c1-25-19-11-10-14-6-3-4-9-17(14)18(19)13-20-21(24)23(22(26)28-20)15-7-5-8-16(12-15)27-2/h3-13H,1-2H3/b20-13+
InChIKeyJTATXWKNEDHPOG-DEDYPNTBSA-N
MW423.58 g/mol
LogP5.98
Rot. Bonds4

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

(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336354) has the molecular formula C22H17NO2S3 and a molecular weight of 423.58 g/mol. Its IUPAC name is (5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126336354
Molecular FormulaC22H17NO2S3
Molecular Weight423.58 g/mol
Exact Mass423.04
IUPAC Name(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2cccc(SC)c2)C1=O
InChIInChI=1S/C22H17NO2S3/c1-25-19-11-10-14-6-3-4-9-17(14)18(19)13-20-21(24)23(22(26)28-20)15-7-5-8-16(12-15)27-2/h3-13H,1-2H3/b20-13+
InChIKeyJTATXWKNEDHPOG-DEDYPNTBSA-N
XLogP5.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.98
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

3-(3-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117417
(5E)-5-(anthracen-9-ylmethylidene)-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334072
(5E)-3-(3,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772601
(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340804
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719747
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350345
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344284
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345299
(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)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344202
(5Z)-3-amino-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 101000075

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336354) is (5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2ccccc2c1/C=C1/SC(=S)N(c2cccc(SC)c2)C1=O.
What is the InChIKey of (5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JTATXWKNEDHPOG-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H17NO2S3/c1-25-19-11-10-14-6-3-4-9-17(14)18(19)13-20-21(24)23(22(26)28-20)15-7-5-8-16(12-15)27-2/h3-13H,1-2H3/b20-13+.
What are the key properties of (5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 423.58 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).