(5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one

C21H19N3OS — CID 135478946

IUPAC(5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)cc1C
InChIInChI=1S/C21H19N3OS/c1-13-8-9-16(10-14(13)2)22-21-23-20(25)19(26-21)11-15-12-24(3)18-7-5-4-6-17(15)18/h4-12H,1-3H3,(H,22,23,25)/b19-11-
InChIKeyJZEFBZMLAJEBMC-ODLFYWEKSA-N
MW361.47 g/mol
LogP4.69
Rot. Bonds2

About (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135478946) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135478946
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)cc1C
InChIInChI=1S/C21H19N3OS/c1-13-8-9-16(10-14(13)2)22-21-23-20(25)19(26-21)11-15-12-24(3)18-7-5-4-6-17(15)18/h4-12H,1-3H3,(H,22,23,25)/b19-11-
InChIKeyJZEFBZMLAJEBMC-ODLFYWEKSA-N
XLogP4.69
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 135478946) is (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)cc1C.
What is the InChIKey of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JZEFBZMLAJEBMC-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-13-8-9-16(10-14(13)2)22-21-23-20(25)19(26-21)11-15-12-24(3)18-7-5-4-6-17(15)18/h4-12H,1-3H3,(H,22,23,25)/b19-11-.
What are the key properties of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 361.47 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135478946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).