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

C24H23N3OS — CID 135478948

IUPAC(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCn1c(C)c(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c2ccccc21
InChIInChI=1S/C24H23N3OS/c1-5-12-27-17(4)20(19-8-6-7-9-21(19)27)14-22-23(28)26-24(29-22)25-18-11-10-15(2)16(3)13-18/h5-11,13-14H,1,12H2,2-4H3,(H,25,26,28)/b22-14-
InChIKeyXMMAJFOXRKJDKD-HMAPJEAMSA-N
MW401.54 g/mol
LogP5.64
Rot. Bonds4

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

(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135478948) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is (5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135478948
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCn1c(C)c(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c2ccccc21
InChIInChI=1S/C24H23N3OS/c1-5-12-27-17(4)20(19-8-6-7-9-21(19)27)14-22-23(28)26-24(29-22)25-18-11-10-15(2)16(3)13-18/h5-11,13-14H,1,12H2,2-4H3,(H,25,26,28)/b22-14-
InChIKeyXMMAJFOXRKJDKD-HMAPJEAMSA-N
XLogP5.64
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137064592
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137072050
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135619467
(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137118450
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137101704
(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 137071848
(5Z)-2-(4-ethylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137021389
(5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118871
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137162228
(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 136825986
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137162517
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136548

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 135478948) is (5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is C=CCn1c(C)c(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c2ccccc21.
What is the InChIKey of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XMMAJFOXRKJDKD-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-5-12-27-17(4)20(19-8-6-7-9-21(19)27)14-22-23(28)26-24(29-22)25-18-11-10-15(2)16(3)13-18/h5-11,13-14H,1,12H2,2-4H3,(H,25,26,28)/b22-14-.
What are the key properties of (5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 401.54 g/mol, XLogP of 5.64, 4 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-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135478948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).