(2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide

C34H28BrN3O6S2 — CID 166522357

IUPAC(2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)CN2C(=O)SC(=Cc3ccc(-c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C34H28BrN3O6S2/c1-22-7-17-28(18-8-22)46(43,44)37-32(40)29(19-23-11-15-27(35)16-12-23)36-31(39)21-38-33(41)30(45-34(38)42)20-24-9-13-26(14-10-24)25-5-3-2-4-6-25/h2-18,20,29H,19,21H2,1H3,(H,36,39)(H,37,40)/t29-/m0/s1
InChIKeyNLPZIAIKSGXMSV-LJAQVGFWSA-N
MW718.65 g/mol
LogP5.69
Rot. Bonds10

About (2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide

(2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide (PubChem CID 166522357) has the molecular formula C34H28BrN3O6S2 and a molecular weight of 718.65 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide
PubChem CID166522357
Molecular FormulaC34H28BrN3O6S2
Molecular Weight718.65 g/mol
Exact Mass717.06
IUPAC Name(2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)CN2C(=O)SC(=Cc3ccc(-c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C34H28BrN3O6S2/c1-22-7-17-28(18-8-22)46(43,44)37-32(40)29(19-23-11-15-27(35)16-12-23)36-31(39)21-38-33(41)30(45-34(38)42)20-24-9-13-26(14-10-24)25-5-3-2-4-6-25/h2-18,20,29H,19,21H2,1H3,(H,36,39)(H,37,40)/t29-/m0/s1
InChIKeyNLPZIAIKSGXMSV-LJAQVGFWSA-N
XLogP5.69
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.65
LogP ≤ 55.69
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)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide (CID 166522357) is (2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)CN2C(=O)SC(=Cc3ccc(-c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is NLPZIAIKSGXMSV-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H28BrN3O6S2/c1-22-7-17-28(18-8-22)46(43,44)37-32(40)29(19-23-11-15-27(35)16-12-23)36-31(39)21-38-33(41)30(45-34(38)42)20-24-9-13-26(14-10-24)25-5-3-2-4-6-25/h2-18,20,29H,19,21H2,1H3,(H,36,39)(H,37,40)/t29-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide?
(2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 718.65 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 166522357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).