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

C26H19BrFN3O2S — CID 6110496

IUPAC(2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3ccc(Br)cc3)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H19BrFN3O2S/c1-16-2-4-17(5-3-16)14-23-25(33)31(21-12-8-19(28)9-13-21)26(34-23)22(15-29)24(32)30-20-10-6-18(27)7-11-20/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-
InChIKeyRORBHVQZGPPQFT-ROMGYVFFSA-N
MW536.43 g/mol
LogP5.96
Rot. Bonds5

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

(2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 6110496) has the molecular formula C26H19BrFN3O2S and a molecular weight of 536.43 g/mol. Its IUPAC name is (2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID6110496
Molecular FormulaC26H19BrFN3O2S
Molecular Weight536.43 g/mol
Exact Mass535.04
IUPAC Name(2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3ccc(Br)cc3)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H19BrFN3O2S/c1-16-2-4-17(5-3-16)14-23-25(33)31(21-12-8-19(28)9-13-21)26(34-23)22(15-29)24(32)30-20-10-6-18(27)7-11-20/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-
InChIKeyRORBHVQZGPPQFT-ROMGYVFFSA-N
XLogP5.96
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 55.96
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-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 6110496) is (2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3ccc(Br)cc3)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of (2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is RORBHVQZGPPQFT-ROMGYVFFSA-N. The full InChI is InChI=1S/C26H19BrFN3O2S/c1-16-2-4-17(5-3-16)14-23-25(33)31(21-12-8-19(28)9-13-21)26(34-23)22(15-29)24(32)30-20-10-6-18(27)7-11-20/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-.
What are the key properties of (2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 536.43 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 6110496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).