(2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide

C30H29N3O2S — CID 18875599

IUPAC(2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3ccccc3C)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C30H29N3O2S/c1-19(2)23-13-15-24(16-14-23)33-29(35)27(17-22-11-9-20(3)10-12-22)36-30(33)25(18-31)28(34)32-26-8-6-5-7-21(26)4/h5-16,19,27H,17H2,1-4H3,(H,32,34)/b30-25-
InChIKeySHSOVSNJHVGYCN-JVCXMKTPSA-N
MW495.65 g/mol
LogP6.49
Rot. Bonds6

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

(2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 18875599) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID18875599
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC Name(2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3ccccc3C)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C30H29N3O2S/c1-19(2)23-13-15-24(16-14-23)33-29(35)27(17-22-11-9-20(3)10-12-22)36-30(33)25(18-31)28(34)32-26-8-6-5-7-21(26)4/h5-16,19,27H,17H2,1-4H3,(H,32,34)/b30-25-
InChIKeySHSOVSNJHVGYCN-JVCXMKTPSA-N
XLogP6.49
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 ≤ 56.49
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)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide (CID 18875599) is (2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3ccccc3C)N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of (2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is SHSOVSNJHVGYCN-JVCXMKTPSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-19(2)23-13-15-24(16-14-23)33-29(35)27(17-22-11-9-20(3)10-12-22)36-30(33)25(18-31)28(34)32-26-8-6-5-7-21(26)4/h5-16,19,27H,17H2,1-4H3,(H,32,34)/b30-25-.
What are the key properties of (2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 495.65 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-N-(2-methylphenyl)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 18875599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).