(5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one

C29H26N4O4S — CID 56687697

IUPAC(5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H26N4O4S/c1-6-31-24-12-11-22(33(36)37)15-23(24)25(27(31)34)26-28(35)32(21-10-8-17(3)19(5)14-21)29(38-26)30-20-9-7-16(2)18(4)13-20/h7-15H,6H2,1-5H3/b26-25+,30-29-
InChIKeyIYUYDVXZUQOKCV-AUMNFMOHSA-N
MW526.62 g/mol
LogP6.37
Rot. Bonds4

About (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one

(5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one (PubChem CID 56687697) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one
PubChem CID56687697
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name(5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C29H26N4O4S/c1-6-31-24-12-11-22(33(36)37)15-23(24)25(27(31)34)26-28(35)32(21-10-8-17(3)19(5)14-21)29(38-26)30-20-9-7-16(2)18(4)13-20/h7-15H,6H2,1-5H3/b26-25+,30-29-
InChIKeyIYUYDVXZUQOKCV-AUMNFMOHSA-N
XLogP6.37
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one (CID 56687697) is (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is IYUYDVXZUQOKCV-AUMNFMOHSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-6-31-24-12-11-22(33(36)37)15-23(24)25(27(31)34)26-28(35)32(21-10-8-17(3)19(5)14-21)29(38-26)30-20-9-7-16(2)18(4)13-20/h7-15H,6H2,1-5H3/b26-25+,30-29-.
What are the key properties of (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one?
(5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 526.62 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-(1-ethyl-5-nitro-2-oxoindol-3-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 56687697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).