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

C21H13Cl2NO2S2 — CID 126340804

IUPAC(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2ccccc2c1/C=C1\SC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C21H13Cl2NO2S2/c1-26-18-9-6-12-4-2-3-5-14(12)15(18)11-19-20(25)24(21(27)28-19)13-7-8-16(22)17(23)10-13/h2-11H,1H3/b19-11-
InChIKeyVPBKUPKUWHAZSZ-ODLFYWEKSA-N
MW446.38 g/mol
LogP6.56
Rot. Bonds3

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

(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126340804) has the molecular formula C21H13Cl2NO2S2 and a molecular weight of 446.38 g/mol. Its IUPAC name is (5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126340804
Molecular FormulaC21H13Cl2NO2S2
Molecular Weight446.38 g/mol
Exact Mass444.98
IUPAC Name(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2ccccc2c1/C=C1\SC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C21H13Cl2NO2S2/c1-26-18-9-6-12-4-2-3-5-14(12)15(18)11-19-20(25)24(21(27)28-19)13-7-8-16(22)17(23)10-13/h2-11H,1H3/b19-11-
InChIKeyVPBKUPKUWHAZSZ-ODLFYWEKSA-N
XLogP6.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 56.56
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

(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-(3-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117417
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719747
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336354
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126187076
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-propoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188339
(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355996
(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354855
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335877
(5Z)-3-amino-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 101000075
5-(anthracen-9-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110742

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126340804) is (5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2ccccc2c1/C=C1\SC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of (5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VPBKUPKUWHAZSZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H13Cl2NO2S2/c1-26-18-9-6-12-4-2-3-5-14(12)15(18)11-19-20(25)24(21(27)28-19)13-7-8-16(22)17(23)10-13/h2-11H,1H3/b19-11-.
What are the key properties of (5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 446.38 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,4-dichlorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126340804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).