(2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C30H29N3O2S — CID 18875103

IUPAC(2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(C)c(C)c3)C2=O)cc1C
InChIInChI=1S/C30H29N3O2S/c1-19-10-12-24(14-21(19)3)16-27-29(35)33(25-13-11-20(2)22(4)15-25)30(36-27)26(17-31)28(34)32-18-23-8-6-5-7-9-23/h5-15,27H,16,18H2,1-4H3,(H,32,34)/b30-26-
InChIKeyFELDCCBVZQUQTR-BXVZCJGGSA-N
MW495.65 g/mol
LogP5.66
Rot. Bonds6

About (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 18875103) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID18875103
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC Name(2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(C)c(C)c3)C2=O)cc1C
InChIInChI=1S/C30H29N3O2S/c1-19-10-12-24(14-21(19)3)16-27-29(35)33(25-13-11-20(2)22(4)15-25)30(36-27)26(17-31)28(34)32-18-23-8-6-5-7-9-23/h5-15,27H,16,18H2,1-4H3,(H,32,34)/b30-26-
InChIKeyFELDCCBVZQUQTR-BXVZCJGGSA-N
XLogP5.66
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 18875103) is (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(C)c(C)c3)C2=O)cc1C.
What is the InChIKey of (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is FELDCCBVZQUQTR-BXVZCJGGSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-19-10-12-24(14-21(19)3)16-27-29(35)33(25-13-11-20(2)22(4)15-25)30(36-27)26(17-31)28(34)32-18-23-8-6-5-7-9-23/h5-15,27H,16,18H2,1-4H3,(H,32,34)/b30-26-.
What are the key properties of (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 495.65 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 18875103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).