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

C33H24BrClN4O8S2 — CID 166522360

IUPAC(2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H24BrClN4O8S2/c34-24-9-3-20(4-10-24)17-28(31(41)37-49(46,47)27-15-13-26(14-16-27)39(44)45)36-30(40)19-38-32(42)29(48-33(38)43)18-21-1-5-22(6-2-21)23-7-11-25(35)12-8-23/h1-16,18,28H,17,19H2,(H,36,40)(H,37,41)/t28-/m0/s1
InChIKeyBPJZHCVZMDRSLO-NDEPHWFRSA-N
MW784.07 g/mol
LogP5.95
Rot. Bonds11

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

(2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide (PubChem CID 166522360) has the molecular formula C33H24BrClN4O8S2 and a molecular weight of 784.07 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide
PubChem CID166522360
Molecular FormulaC33H24BrClN4O8S2
Molecular Weight784.07 g/mol
Exact Mass781.99
IUPAC Name(2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H24BrClN4O8S2/c34-24-9-3-20(4-10-24)17-28(31(41)37-49(46,47)27-15-13-26(14-16-27)39(44)45)36-30(40)19-38-32(42)29(48-33(38)43)18-21-1-5-22(6-2-21)23-7-11-25(35)12-8-23/h1-16,18,28H,17,19H2,(H,36,40)(H,37,41)/t28-/m0/s1
InChIKeyBPJZHCVZMDRSLO-NDEPHWFRSA-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)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide (CID 166522360) is (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide is O=C(CN1C(=O)SC(=Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide?
The InChIKey is BPJZHCVZMDRSLO-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H24BrClN4O8S2/c34-24-9-3-20(4-10-24)17-28(31(41)37-49(46,47)27-15-13-26(14-16-27)39(44)45)36-30(40)19-38-32(42)29(48-33(38)43)18-21-1-5-22(6-2-21)23-7-11-25(35)12-8-23/h1-16,18,28H,17,19H2,(H,36,40)(H,37,41)/t28-/m0/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide?
(2S)-3-(4-bromophenyl)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide 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)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-nitrophenyl)sulfonylpropanamide is sourced from PubChem (CID 166522360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).