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

C24H19Cl2NO2S2 — CID 126345819

IUPAC(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C24H19Cl2NO2S2/c1-2-3-12-29-21-11-8-15-6-4-5-7-17(15)18(21)14-22-23(28)27(24(30)31-22)16-9-10-19(25)20(26)13-16/h4-11,13-14H,2-3,12H2,1H3/b22-14+
InChIKeyKOBDKTRGFKFPBH-HYARGMPZSA-N
MW488.46 g/mol
LogP7.73
Rot. Bonds6

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

(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345819) has the molecular formula C24H19Cl2NO2S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345819
Molecular FormulaC24H19Cl2NO2S2
Molecular Weight488.46 g/mol
Exact Mass487.02
IUPAC Name(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C24H19Cl2NO2S2/c1-2-3-12-29-21-11-8-15-6-4-5-7-17(15)18(21)14-22-23(28)27(24(30)31-22)16-9-10-19(25)20(26)13-16/h4-11,13-14H,2-3,12H2,1H3/b22-14+
InChIKeyKOBDKTRGFKFPBH-HYARGMPZSA-N
XLogP7.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 57.73
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

(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340804
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188339
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336421
5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4217368
(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355996
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126187076
(5E)-3-(3,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772601
(5E)-3-(2-methylphenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719642
2-[5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3481285
(5E)-3-(3,4-dichlorophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336209
3-(3-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117417
(5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336990

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345819) is (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KOBDKTRGFKFPBH-HYARGMPZSA-N. The full InChI is InChI=1S/C24H19Cl2NO2S2/c1-2-3-12-29-21-11-8-15-6-4-5-7-17(15)18(21)14-22-23(28)27(24(30)31-22)16-9-10-19(25)20(26)13-16/h4-11,13-14H,2-3,12H2,1H3/b22-14+.
What are the key properties of (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.46 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-butoxynaphthalen-1-yl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).