5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

C28H23Br2N3O2S — CID 3257233

IUPAC5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\SC(=C3C(=O)N(C)c4c(Br)cc(Br)cc43)C(=O)N2c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C28H23Br2N3O2S/c1-14-6-8-19(10-16(14)3)31-28-33(20-9-7-15(2)17(4)11-20)27(35)25(36-28)23-21-12-18(29)13-22(30)24(21)32(5)26(23)34/h6-13H,1-5H3/b25-23?,31-28-
InChIKeyNVVQZFGVLFMZRE-YHHCNAHLSA-N
MW625.39 g/mol
LogP7.60
Rot. Bonds2

About 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3257233) has the molecular formula C28H23Br2N3O2S and a molecular weight of 625.39 g/mol. Its IUPAC name is 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID3257233
Molecular FormulaC28H23Br2N3O2S
Molecular Weight625.39 g/mol
Exact Mass622.99
IUPAC Name5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\SC(=C3C(=O)N(C)c4c(Br)cc(Br)cc43)C(=O)N2c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C28H23Br2N3O2S/c1-14-6-8-19(10-16(14)3)31-28-33(20-9-7-15(2)17(4)11-20)27(35)25(36-28)23-21-12-18(29)13-22(30)24(21)32(5)26(23)34/h6-13H,1-5H3/b25-23?,31-28-
InChIKeyNVVQZFGVLFMZRE-YHHCNAHLSA-N
XLogP7.60
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.39
LogP ≤ 57.60
H-Bond Donors ≤ 50
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 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 3257233) is 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\SC(=C3C(=O)N(C)c4c(Br)cc(Br)cc43)C(=O)N2c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NVVQZFGVLFMZRE-YHHCNAHLSA-N. The full InChI is InChI=1S/C28H23Br2N3O2S/c1-14-6-8-19(10-16(14)3)31-28-33(20-9-7-15(2)17(4)11-20)27(35)25(36-28)23-21-12-18(29)13-22(30)24(21)32(5)26(23)34/h6-13H,1-5H3/b25-23?,31-28-.
What are the key properties of 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 625.39 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dibromo-1-methyl-2-oxoindol-3-ylidene)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3257233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).