4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid

C27H16F2N2O3S2 — CID 72661424

IUPAC4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C=C3S/C(=N\c4ccc(F)cc4)N(c4ccc(F)cc4)C3=O)s2)cc1
InChIInChI=1S/C27H16F2N2O3S2/c28-18-5-9-20(10-6-18)30-27-31(21-11-7-19(29)8-12-21)25(32)24(36-27)15-22-13-14-23(35-22)16-1-3-17(4-2-16)26(33)34/h1-15H,(H,33,34)/b24-15?,30-27-
InChIKeyASPBYOMPHRJDCN-CMKIREDXSA-N
MW518.57 g/mol
LogP7.20
Rot. Bonds5

About 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid

4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (PubChem CID 72661424) has the molecular formula C27H16F2N2O3S2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid
PubChem CID72661424
Molecular FormulaC27H16F2N2O3S2
Molecular Weight518.57 g/mol
Exact Mass518.06
IUPAC Name4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C=C3S/C(=N\c4ccc(F)cc4)N(c4ccc(F)cc4)C3=O)s2)cc1
InChIInChI=1S/C27H16F2N2O3S2/c28-18-5-9-20(10-6-18)30-27-31(21-11-7-19(29)8-12-21)25(32)24(36-27)15-22-13-14-23(35-22)16-1-3-17(4-2-16)26(33)34/h1-15H,(H,33,34)/b24-15?,30-27-
InChIKeyASPBYOMPHRJDCN-CMKIREDXSA-N
XLogP7.20
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid (CID 72661424) is 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C=C3S/C(=N\c4ccc(F)cc4)N(c4ccc(F)cc4)C3=O)s2)cc1.
What is the InChIKey of 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
The InChIKey is ASPBYOMPHRJDCN-CMKIREDXSA-N. The full InChI is InChI=1S/C27H16F2N2O3S2/c28-18-5-9-20(10-6-18)30-27-31(21-11-7-19(29)8-12-21)25(32)24(36-27)15-22-13-14-23(35-22)16-1-3-17(4-2-16)26(33)34/h1-15H,(H,33,34)/b24-15?,30-27-.
What are the key properties of 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid?
4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid has a molecular weight of 518.57 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(4-fluorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 72661424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).