5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20N2OS2 — CID 2935765

IUPAC5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)c(C=NN2C(=O)C(=Cc3cc(C)ccc3C)SC2=S)c1
InChIInChI=1S/C21H20N2OS2/c1-13-5-7-15(3)17(9-13)11-19-20(24)23(21(25)26-19)22-12-18-10-14(2)6-8-16(18)4/h5-12H,1-4H3
InChIKeyIOCQYJQKJCVAGS-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.16
Rot. Bonds3

About 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2935765) has the molecular formula C21H20N2OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2935765
Molecular FormulaC21H20N2OS2
Molecular Weight380.54 g/mol
Exact Mass380.10
IUPAC Name5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C)c(C=NN2C(=O)C(=Cc3cc(C)ccc3C)SC2=S)c1
InChIInChI=1S/C21H20N2OS2/c1-13-5-7-15(3)17(9-13)11-19-20(24)23(21(25)26-19)22-12-18-10-14(2)6-8-16(18)4/h5-12H,1-4H3
InChIKeyIOCQYJQKJCVAGS-UHFFFAOYSA-N
XLogP5.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-hydroxyphenyl)methylidene]-3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135568099
3-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514280
(5E)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166323
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894603
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120188
(5E)-3-[(E)-(2,6-dichlorophenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713476
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(E)-(4-methoxy-3-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894639
2-[1-[5-[(2,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butyl]propanedioic acid
CID 54143666
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 136665102
(5Z)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357377
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1297381
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894633

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2935765) is 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)c(C=NN2C(=O)C(=Cc3cc(C)ccc3C)SC2=S)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IOCQYJQKJCVAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS2/c1-13-5-7-15(3)17(9-13)11-19-20(24)23(21(25)26-19)22-12-18-10-14(2)6-8-16(18)4/h5-12H,1-4H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 380.54 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methylidene]-3-[(2,5-dimethylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2935765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).