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

C34H27ClN4O8S2 — CID 166522344

IUPAC(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1
InChIInChI=1S/C34H27ClN4O8S2/c1-21-7-11-24(12-8-21)25-13-9-23(10-14-25)18-30-33(42)38(34(43)48-30)20-31(40)36-28(17-22-5-3-2-4-6-22)32(41)37-49(46,47)26-15-16-27(35)29(19-26)39(44)45/h2-16,18-19,28H,17,20H2,1H3,(H,36,40)(H,37,41)/t28-/m0/s1
InChIKeyVOENJCPPFZSCGQ-NDEPHWFRSA-N
MW719.20 g/mol
LogP5.49
Rot. Bonds11

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

(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide (PubChem CID 166522344) has the molecular formula C34H27ClN4O8S2 and a molecular weight of 719.20 g/mol. Its IUPAC name is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
PubChem CID166522344
Molecular FormulaC34H27ClN4O8S2
Molecular Weight719.20 g/mol
Exact Mass718.10
IUPAC Name(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1
InChIInChI=1S/C34H27ClN4O8S2/c1-21-7-11-24(12-8-21)25-13-9-23(10-14-25)18-30-33(42)38(34(43)48-30)20-31(40)36-28(17-22-5-3-2-4-6-22)32(41)37-49(46,47)26-15-16-27(35)29(19-26)39(44)45/h2-16,18-19,28H,17,20H2,1H3,(H,36,40)(H,37,41)/t28-/m0/s1
InChIKeyVOENJCPPFZSCGQ-NDEPHWFRSA-N
XLogP5.49
TPSA172.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.20
LogP ≤ 55.49
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-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide (CID 166522344) is (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide is Cc1ccc(-c2ccc(C=C3SC(=O)N(CC(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1.
What is the InChIKey of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is VOENJCPPFZSCGQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H27ClN4O8S2/c1-21-7-11-24(12-8-21)25-13-9-23(10-14-25)18-30-33(42)38(34(43)48-30)20-31(40)36-28(17-22-5-3-2-4-6-22)32(41)37-49(46,47)26-15-16-27(35)29(19-26)39(44)45/h2-16,18-19,28H,17,20H2,1H3,(H,36,40)(H,37,41)/t28-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-(4-chloro-3-nitrophenyl)sulfonyl-2-[[2-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 719.20 g/mol, XLogP of 5.49, 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-[5-[[4-(4-methylphenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 166522344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).