(2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide

C32H25N5O3S — CID 98112546

IUPAC(2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide
SMILESO=C(N/N=C/c1ccc(Sc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)o1)[C@@H](O)c1ccccc1
InChIInChI=1S/C32H25N5O3S/c38-30(23-11-3-1-4-12-23)31(39)35-33-21-26-18-19-29(40-26)41-32-36-34-28(37(32)25-15-5-2-6-16-25)20-24-14-9-13-22-10-7-8-17-27(22)24/h1-19,21,30,38H,20H2,(H,35,39)/b33-21+/t30-/m0/s1
InChIKeyIUXZTFYAXUTQET-FZEGLUMNSA-N
MW559.65 g/mol
LogP5.94
Rot. Bonds9

About (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide

(2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide (PubChem CID 98112546) has the molecular formula C32H25N5O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide
PubChem CID98112546
Molecular FormulaC32H25N5O3S
Molecular Weight559.65 g/mol
Exact Mass559.17
IUPAC Name(2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide
SMILESO=C(N/N=C/c1ccc(Sc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)o1)[C@@H](O)c1ccccc1
InChIInChI=1S/C32H25N5O3S/c38-30(23-11-3-1-4-12-23)31(39)35-33-21-26-18-19-29(40-26)41-32-36-34-28(37(32)25-15-5-2-6-16-25)20-24-14-9-13-22-10-7-8-17-27(22)24/h1-19,21,30,38H,20H2,(H,35,39)/b33-21+/t30-/m0/s1
InChIKeyIUXZTFYAXUTQET-FZEGLUMNSA-N
XLogP5.94
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide?
The IUPAC name of (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide (CID 98112546) is (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide is O=C(N/N=C/c1ccc(Sc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)o1)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide?
The InChIKey is IUXZTFYAXUTQET-FZEGLUMNSA-N. The full InChI is InChI=1S/C32H25N5O3S/c38-30(23-11-3-1-4-12-23)31(39)35-33-21-26-18-19-29(40-26)41-32-36-34-28(37(32)25-15-5-2-6-16-25)20-24-14-9-13-22-10-7-8-17-27(22)24/h1-19,21,30,38H,20H2,(H,35,39)/b33-21+/t30-/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide?
(2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide has a molecular weight of 559.65 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 98112546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).