(2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide

C28H26N2O4S3 — CID 118728675

IUPAC(2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C28H26N2O4S3/c1-3-19(2)25(26(31)29-37(33,34)23-12-8-5-9-13-23)30-27(32)24(36-28(30)35)18-20-14-16-22(17-15-20)21-10-6-4-7-11-21/h4-19,25H,3H2,1-2H3,(H,29,31)/b24-18-/t19-,25-/m0/s1
InChIKeyXLIXBBVJVMZVOY-QDVLEVAKSA-N
MW550.73 g/mol
LogP5.47
Rot. Bonds8

About (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide

(2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide (PubChem CID 118728675) has the molecular formula C28H26N2O4S3 and a molecular weight of 550.73 g/mol. Its IUPAC name is (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
PubChem CID118728675
Molecular FormulaC28H26N2O4S3
Molecular Weight550.73 g/mol
Exact Mass550.11
IUPAC Name(2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C28H26N2O4S3/c1-3-19(2)25(26(31)29-37(33,34)23-12-8-5-9-13-23)30-27(32)24(36-28(30)35)18-20-14-16-22(17-15-20)21-10-6-4-7-11-21/h4-19,25H,3H2,1-2H3,(H,29,31)/b24-18-/t19-,25-/m0/s1
InChIKeyXLIXBBVJVMZVOY-QDVLEVAKSA-N
XLogP5.47
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide?
The IUPAC name of (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide (CID 118728675) is (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide.
What is the SMILES notation for (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide?
The canonical SMILES for (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S.
What is the InChIKey of (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide?
The InChIKey is XLIXBBVJVMZVOY-QDVLEVAKSA-N. The full InChI is InChI=1S/C28H26N2O4S3/c1-3-19(2)25(26(31)29-37(33,34)23-12-8-5-9-13-23)30-27(32)24(36-28(30)35)18-20-14-16-22(17-15-20)21-10-6-4-7-11-21/h4-19,25H,3H2,1-2H3,(H,29,31)/b24-18-/t19-,25-/m0/s1.
What are the key properties of (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide?
(2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide has a molecular weight of 550.73 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide is sourced from PubChem (CID 118728675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).