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

C27H24N2O4S3 — CID 118728674

IUPAC(2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCC(C)[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C27H24N2O4S3/c1-18(2)24(25(30)28-36(32,33)22-11-7-4-8-12-22)29-26(31)23(35-27(29)34)17-19-13-15-21(16-14-19)20-9-5-3-6-10-20/h3-18,24H,1-2H3,(H,28,30)/b23-17-/t24-/m0/s1
InChIKeyLCGFXQFEZVBSNX-PSJJOBAMSA-N
MW536.70 g/mol
LogP5.08
Rot. Bonds7

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

(2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 118728674) has the molecular formula C27H24N2O4S3 and a molecular weight of 536.70 g/mol. Its IUPAC name is (2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID118728674
Molecular FormulaC27H24N2O4S3
Molecular Weight536.70 g/mol
Exact Mass536.09
IUPAC Name(2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCC(C)[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
InChIInChI=1S/C27H24N2O4S3/c1-18(2)24(25(30)28-36(32,33)22-11-7-4-8-12-22)29-26(31)23(35-27(29)34)17-19-13-15-21(16-14-19)20-9-5-3-6-10-20/h3-18,24H,1-2H3,(H,28,30)/b23-17-/t24-/m0/s1
InChIKeyLCGFXQFEZVBSNX-PSJJOBAMSA-N
XLogP5.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 55.08
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)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of (2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 118728674) is (2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for (2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for (2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CC(C)[C@@H](C(=O)NS(=O)(=O)c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S.
What is the InChIKey of (2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is LCGFXQFEZVBSNX-PSJJOBAMSA-N. The full InChI is InChI=1S/C27H24N2O4S3/c1-18(2)24(25(30)28-36(32,33)22-11-7-4-8-12-22)29-26(31)23(35-27(29)34)17-19-13-15-21(16-14-19)20-9-5-3-6-10-20/h3-18,24H,1-2H3,(H,28,30)/b23-17-/t24-/m0/s1.
What are the key properties of (2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
(2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 536.70 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzenesulfonyl)-3-methyl-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 118728674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).