(2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid

C25H19F3N2O5S2 — CID 178035857

About (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid

(2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 178035857) has the molecular formula C25H19F3N2O5S2 and a molecular weight of 548.56 g/mol. Its IUPAC name is (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
• PubChem CID: 178035857
• Molecular Formula: C25H19F3N2O5S2
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.07
• IUPAC Name: (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
• SMILES: O=C(O)[C@H](NC(=O)C(F)(F)F)c1ccc(-c2ccc(/C=C3\S[C@@H](S)N(Cc4ccccc4)C3=O)o2)cc1
• InChI: InChI=1S/C25H19F3N2O5S2/c26-25(27,28)23(34)29-20(22(32)33)16-8-6-15(7-9-16)18-11-10-17(35-18)12-19-21(31)30(24(36)37-19)13-14-4-2-1-3-5-14/h1-12,20,24,36H,13H2,(H,29,34)(H,32,33)/b19-12-/t20-,24-/m1/s1
• InChIKey: OVNRGOBAVJSDPH-WYMMMKTHSA-N
• XLogP: 5.08
• TPSA: 99.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?

The IUPAC name of (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid (CID 178035857) is (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid.

What is the SMILES notation for (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?

The canonical SMILES for (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is O=C(O)[C@H](NC(=O)C(F)(F)F)c1ccc(-c2ccc(/C=C3\S[C@@H](S)N(Cc4ccccc4)C3=O)o2)cc1.

What is the InChIKey of (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?

The InChIKey is OVNRGOBAVJSDPH-WYMMMKTHSA-N. The full InChI is InChI=1S/C25H19F3N2O5S2/c26-25(27,28)23(34)29-20(22(32)33)16-8-6-15(7-9-16)18-11-10-17(35-18)12-19-21(31)30(24(36)37-19)13-14-4-2-1-3-5-14/h1-12,20,24,36H,13H2,(H,29,34)(H,32,33)/b19-12-/t20-,24-/m1/s1.

What are the key properties of (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid?

(2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 548.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[5-[(Z)-[(2R)-3-benzyl-4-oxo-2-sulfanyl-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]phenyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 178035857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).