(2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide

C30H33N3O2S — CID 25361341

IUPAC(2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(C(C)C)cc2)s/c1=C(\C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C30H33N3O2S/c1-19(2)23-15-13-22(14-16-23)17-26-29(35)33(27-20(3)9-8-10-21(27)4)30(36-26)25(18-31)28(34)32-24-11-6-5-7-12-24/h8-10,13-17,19,24H,5-7,11-12H2,1-4H3,(H,32,34)/b26-17-,30-25+
InChIKeySRENCVFKJSVWGX-TWUXQWFESA-N
MW499.68 g/mol
LogP4.59
Rot. Bonds5

About (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide

(2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 25361341) has the molecular formula C30H33N3O2S and a molecular weight of 499.68 g/mol. Its IUPAC name is (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID25361341
Molecular FormulaC30H33N3O2S
Molecular Weight499.68 g/mol
Exact Mass499.23
IUPAC Name(2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(C(C)C)cc2)s/c1=C(\C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C30H33N3O2S/c1-19(2)23-15-13-22(14-16-23)17-26-29(35)33(27-20(3)9-8-10-21(27)4)30(36-26)25(18-31)28(34)32-24-11-6-5-7-12-24/h8-10,13-17,19,24H,5-7,11-12H2,1-4H3,(H,32,34)/b26-17-,30-25+
InChIKeySRENCVFKJSVWGX-TWUXQWFESA-N
XLogP4.59
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide (CID 25361341) is (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide is Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(C(C)C)cc2)s/c1=C(\C#N)C(=O)NC1CCCCC1.
What is the InChIKey of (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is SRENCVFKJSVWGX-TWUXQWFESA-N. The full InChI is InChI=1S/C30H33N3O2S/c1-19(2)23-15-13-22(14-16-23)17-26-29(35)33(27-20(3)9-8-10-21(27)4)30(36-26)25(18-31)28(34)32-24-11-6-5-7-12-24/h8-10,13-17,19,24H,5-7,11-12H2,1-4H3,(H,32,34)/b26-17-,30-25+.
What are the key properties of (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide?
(2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 499.68 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-N-cyclohexyl-2-[(5Z)-3-(2,6-dimethylphenyl)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 25361341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).