(2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide

C35H31N3O6S2 — CID 166522361

IUPAC(2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide
SMILESCc1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(C)cc4)C3=O)cc2)cc1
InChIInChI=1S/C35H31N3O6S2/c1-23-8-14-27(15-9-23)28-16-12-26(13-17-28)21-31-34(41)38(35(42)45-31)22-32(39)36-30(20-25-6-4-3-5-7-25)33(40)37-46(43,44)29-18-10-24(2)11-19-29/h3-19,21,30H,20,22H2,1-2H3,(H,36,39)(H,37,40)/t30-/m0/s1
InChIKeyIRCIMDRCGDCQBQ-PMERELPUSA-N
MW653.78 g/mol
LogP5.24
Rot. Bonds10

About (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide

(2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide (PubChem CID 166522361) has the molecular formula C35H31N3O6S2 and a molecular weight of 653.78 g/mol. Its IUPAC name is (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide
PubChem CID166522361
Molecular FormulaC35H31N3O6S2
Molecular Weight653.78 g/mol
Exact Mass653.17
IUPAC Name(2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide
SMILESCc1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(C)cc4)C3=O)cc2)cc1
InChIInChI=1S/C35H31N3O6S2/c1-23-8-14-27(15-9-23)28-16-12-26(13-17-28)21-31-34(41)38(35(42)45-31)22-32(39)36-30(20-25-6-4-3-5-7-25)33(40)37-46(43,44)29-18-10-24(2)11-19-29/h3-19,21,30H,20,22H2,1-2H3,(H,36,39)(H,37,40)/t30-/m0/s1
InChIKeyIRCIMDRCGDCQBQ-PMERELPUSA-N
XLogP5.24
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide (CID 166522361) is (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide is Cc1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(C)cc4)C3=O)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide?
The InChIKey is IRCIMDRCGDCQBQ-PMERELPUSA-N. The full InChI is InChI=1S/C35H31N3O6S2/c1-23-8-14-27(15-9-23)28-16-12-26(13-17-28)21-31-34(41)38(35(42)45-31)22-32(39)36-30(20-25-6-4-3-5-7-25)33(40)37-46(43,44)29-18-10-24(2)11-19-29/h3-19,21,30H,20,22H2,1-2H3,(H,36,39)(H,37,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide?
(2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide has a molecular weight of 653.78 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide is sourced from PubChem (CID 166522361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).