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

C33H25ClN4O8S2 — CID 166522355

IUPAC(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C33H25ClN4O8S2/c34-26-16-15-25(19-28(26)38(43)44)48(45,46)36-31(40)27(17-21-7-3-1-4-8-21)35-30(39)20-37-32(41)29(47-33(37)42)18-22-11-13-24(14-12-22)23-9-5-2-6-10-23/h1-16,18-19,27H,17,20H2,(H,35,39)(H,36,40)/t27-/m0/s1
InChIKeyGJWFYSPPTGMBFK-MHZLTWQESA-N
MW705.17 g/mol
LogP5.18
Rot. Bonds11

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

(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide (PubChem CID 166522355) has the molecular formula C33H25ClN4O8S2 and a molecular weight of 705.17 g/mol. Its IUPAC name is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
PubChem CID166522355
Molecular FormulaC33H25ClN4O8S2
Molecular Weight705.17 g/mol
Exact Mass704.08
IUPAC Name(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C33H25ClN4O8S2/c34-26-16-15-25(19-28(26)38(43)44)48(45,46)36-31(40)27(17-21-7-3-1-4-8-21)35-30(39)20-37-32(41)29(47-33(37)42)18-22-11-13-24(14-12-22)23-9-5-2-6-10-23/h1-16,18-19,27H,17,20H2,(H,35,39)(H,36,40)/t27-/m0/s1
InChIKeyGJWFYSPPTGMBFK-MHZLTWQESA-N
XLogP5.18
TPSA172.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.17
LogP ≤ 55.18
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)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide (CID 166522355) is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide is O=C(CN1C(=O)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is GJWFYSPPTGMBFK-MHZLTWQESA-N. The full InChI is InChI=1S/C33H25ClN4O8S2/c34-26-16-15-25(19-28(26)38(43)44)48(45,46)36-31(40)27(17-21-7-3-1-4-8-21)35-30(39)20-37-32(41)29(47-33(37)42)18-22-11-13-24(14-12-22)23-9-5-2-6-10-23/h1-16,18-19,27H,17,20H2,(H,35,39)(H,36,40)/t27-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 705.17 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 166522355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).