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

C33H24BrClN4O8S2 — CID 166522347

IUPAC(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)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)c([N+](=O)[O-])c1
InChIInChI=1S/C33H24BrClN4O8S2/c34-24-12-8-20(9-13-24)16-27(31(41)37-49(46,47)25-14-15-26(35)28(18-25)39(44)45)36-30(40)19-38-32(42)29(48-33(38)43)17-21-6-10-23(11-7-21)22-4-2-1-3-5-22/h1-15,17-18,27H,16,19H2,(H,36,40)(H,37,41)/t27-/m0/s1
InChIKeyVHOLKRIUXVPTQZ-MHZLTWQESA-N
MW784.07 g/mol
LogP5.95
Rot. Bonds11

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

(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide (PubChem CID 166522347) has the molecular formula C33H24BrClN4O8S2 and a molecular weight of 784.07 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)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-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide
PubChem CID166522347
Molecular FormulaC33H24BrClN4O8S2
Molecular Weight784.07 g/mol
Exact Mass781.99
IUPAC Name(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)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)c([N+](=O)[O-])c1
InChIInChI=1S/C33H24BrClN4O8S2/c34-24-12-8-20(9-13-24)16-27(31(41)37-49(46,47)25-14-15-26(35)28(18-25)39(44)45)36-30(40)19-38-32(42)29(48-33(38)43)17-21-6-10-23(11-7-21)22-4-2-1-3-5-22/h1-15,17-18,27H,16,19H2,(H,36,40)(H,37,41)/t27-/m0/s1
InChIKeyVHOLKRIUXVPTQZ-MHZLTWQESA-N
XLogP5.95
TPSA172.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.07
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-chloro-3-nitrophenyl)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-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide (CID 166522347) is (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)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-chloro-3-nitrophenyl)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-chloro-3-nitrophenyl)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)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide?
The InChIKey is VHOLKRIUXVPTQZ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H24BrClN4O8S2/c34-24-12-8-20(9-13-24)16-27(31(41)37-49(46,47)25-14-15-26(35)28(18-25)39(44)45)36-30(40)19-38-32(42)29(48-33(38)43)17-21-6-10-23(11-7-21)22-4-2-1-3-5-22/h1-15,17-18,27H,16,19H2,(H,36,40)(H,37,41)/t27-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide?
(2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide has a molecular weight of 784.07 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]propanamide is sourced from PubChem (CID 166522347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).