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

C33H25BrClN3O6S2 — CID 166522356

IUPAC(2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H25BrClN3O6S2/c34-25-12-8-21(9-13-25)18-28(31(40)37-46(43,44)27-16-14-26(35)15-17-27)36-30(39)20-38-32(41)29(45-33(38)42)19-22-6-10-24(11-7-22)23-4-2-1-3-5-23/h1-17,19,28H,18,20H2,(H,36,39)(H,37,40)/t28-/m0/s1
InChIKeyVBXWJWODDUGXEX-NDEPHWFRSA-N
MW739.07 g/mol
LogP6.04
Rot. Bonds10

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

(2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide (PubChem CID 166522356) has the molecular formula C33H25BrClN3O6S2 and a molecular weight of 739.07 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide
PubChem CID166522356
Molecular FormulaC33H25BrClN3O6S2
Molecular Weight739.07 g/mol
Exact Mass737.01
IUPAC Name(2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H25BrClN3O6S2/c34-25-12-8-21(9-13-25)18-28(31(40)37-46(43,44)27-16-14-26(35)15-17-27)36-30(39)20-38-32(41)29(45-33(38)42)19-22-6-10-24(11-7-22)23-4-2-1-3-5-23/h1-17,19,28H,18,20H2,(H,36,39)(H,37,40)/t28-/m0/s1
InChIKeyVBXWJWODDUGXEX-NDEPHWFRSA-N
XLogP6.04
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.07
LogP ≤ 56.04
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)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide?
The IUPAC name of (2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide (CID 166522356) is (2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide is O=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide?
The InChIKey is VBXWJWODDUGXEX-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H25BrClN3O6S2/c34-25-12-8-21(9-13-25)18-28(31(40)37-46(43,44)27-16-14-26(35)15-17-27)36-30(39)20-38-32(41)29(45-33(38)42)19-22-6-10-24(11-7-22)23-4-2-1-3-5-23/h1-17,19,28H,18,20H2,(H,36,39)(H,37,40)/t28-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide?
(2S)-3-(4-bromophenyl)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide has a molecular weight of 739.07 g/mol, XLogP of 6.04, 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)-N-(4-chlorophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide is sourced from PubChem (CID 166522356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).