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

C27H22FN3O2S — CID 6302500

IUPAC(2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H22FN3O2S/c1-18-7-13-22(14-8-18)31-26(33)24(15-19-9-11-21(28)12-10-19)34-27(31)23(16-29)25(32)30-17-20-5-3-2-4-6-20/h2-14,24H,15,17H2,1H3,(H,30,32)/b27-23-
InChIKeyIFGMCQPCSDIBKI-VYIQYICTSA-N
MW471.56 g/mol
LogP4.88
Rot. Bonds6

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

(2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 6302500) has the molecular formula C27H22FN3O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID6302500
Molecular FormulaC27H22FN3O2S
Molecular Weight471.56 g/mol
Exact Mass471.14
IUPAC Name(2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H22FN3O2S/c1-18-7-13-22(14-8-18)31-26(33)24(15-19-9-11-21(28)12-10-19)34-27(31)23(16-29)25(32)30-17-20-5-3-2-4-6-20/h2-14,24H,15,17H2,1H3,(H,30,32)/b27-23-
InChIKeyIFGMCQPCSDIBKI-VYIQYICTSA-N
XLogP4.88
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.88
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-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 6302500) is (2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is IFGMCQPCSDIBKI-VYIQYICTSA-N. The full InChI is InChI=1S/C27H22FN3O2S/c1-18-7-13-22(14-8-18)31-26(33)24(15-19-9-11-21(28)12-10-19)34-27(31)23(16-29)25(32)30-17-20-5-3-2-4-6-20/h2-14,24H,15,17H2,1H3,(H,30,32)/b27-23-.
What are the key properties of (2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 471.56 g/mol, XLogP of 4.88, 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-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 6302500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).