(5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one

C30H27N3O2S — CID 26366093

IUPAC(5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2\S/C(=N\c3ccc(C)cc3C)N(c3ccc(C)cc3C)C2=O)c2ccccc21
InChIInChI=1S/C30H27N3O2S/c1-6-15-32-25-10-8-7-9-22(25)26(28(32)34)27-29(35)33(24-14-12-19(3)17-21(24)5)30(36-27)31-23-13-11-18(2)16-20(23)4/h6-14,16-17H,1,15H2,2-5H3/b27-26-,31-30-
InChIKeyVDKGKRHQKHYXFE-GUIRJEEQSA-N
MW493.63 g/mol
LogP6.63
Rot. Bonds4

About (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one

(5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one (PubChem CID 26366093) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one
PubChem CID26366093
Molecular FormulaC30H27N3O2S
Molecular Weight493.63 g/mol
Exact Mass493.18
IUPAC Name(5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2\S/C(=N\c3ccc(C)cc3C)N(c3ccc(C)cc3C)C2=O)c2ccccc21
InChIInChI=1S/C30H27N3O2S/c1-6-15-32-25-10-8-7-9-22(25)26(28(32)34)27-29(35)33(24-14-12-19(3)17-21(24)5)30(36-27)31-23-13-11-18(2)16-20(23)4/h6-14,16-17H,1,15H2,2-5H3/b27-26-,31-30-
InChIKeyVDKGKRHQKHYXFE-GUIRJEEQSA-N
XLogP6.63
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 56.63
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one (CID 26366093) is (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2\S/C(=N\c3ccc(C)cc3C)N(c3ccc(C)cc3C)C2=O)c2ccccc21.
What is the InChIKey of (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is VDKGKRHQKHYXFE-GUIRJEEQSA-N. The full InChI is InChI=1S/C30H27N3O2S/c1-6-15-32-25-10-8-7-9-22(25)26(28(32)34)27-29(35)33(24-14-12-19(3)17-21(24)5)30(36-27)31-23-13-11-18(2)16-20(23)4/h6-14,16-17H,1,15H2,2-5H3/b27-26-,31-30-.
What are the key properties of (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one?
(5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 493.63 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2,4-dimethylphenyl)-2-(2,4-dimethylphenyl)imino-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 26366093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).