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

C30H31N3O3S — CID 18875326

IUPAC(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
SMILESCCCCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C30H31N3O3S/c1-4-5-7-22-10-12-23(13-11-22)17-27-29(35)33(24-14-9-20(2)21(3)16-24)30(37-27)26(18-31)28(34)32-19-25-8-6-15-36-25/h6,8-16,27H,4-5,7,17,19H2,1-3H3,(H,32,34)/b30-26-
InChIKeyWURXMNNDKJZRQP-BXVZCJGGSA-N
MW513.66 g/mol
LogP5.98
Rot. Bonds9

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

(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide (PubChem CID 18875326) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
PubChem CID18875326
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
SMILESCCCCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C30H31N3O3S/c1-4-5-7-22-10-12-23(13-11-22)17-27-29(35)33(24-14-9-20(2)21(3)16-24)30(37-27)26(18-31)28(34)32-19-25-8-6-15-36-25/h6,8-16,27H,4-5,7,17,19H2,1-3H3,(H,32,34)/b30-26-
InChIKeyWURXMNNDKJZRQP-BXVZCJGGSA-N
XLogP5.98
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide (CID 18875326) is (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide is CCCCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccco3)N(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?
The InChIKey is WURXMNNDKJZRQP-BXVZCJGGSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-4-5-7-22-10-12-23(13-11-22)17-27-29(35)33(24-14-9-20(2)21(3)16-24)30(37-27)26(18-31)28(34)32-19-25-8-6-15-36-25/h6,8-16,27H,4-5,7,17,19H2,1-3H3,(H,32,34)/b30-26-.
What are the key properties of (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide?
(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide has a molecular weight of 513.66 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 18875326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).