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

C33H25Cl2N3O6S2 — CID 166522352

IUPAC(2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H25Cl2N3O6S2/c34-25-12-10-24(11-13-25)23-8-6-22(7-9-23)19-29-32(41)38(33(42)45-29)20-30(39)36-28(18-21-4-2-1-3-5-21)31(40)37-46(43,44)27-16-14-26(35)15-17-27/h1-17,19,28H,18,20H2,(H,36,39)(H,37,40)/t28-/m0/s1
InChIKeyUEFOQQBKBWOZEY-NDEPHWFRSA-N
MW694.62 g/mol
LogP5.93
Rot. Bonds10

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

(2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide (PubChem CID 166522352) has the molecular formula C33H25Cl2N3O6S2 and a molecular weight of 694.62 g/mol. Its IUPAC name is (2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide
PubChem CID166522352
Molecular FormulaC33H25Cl2N3O6S2
Molecular Weight694.62 g/mol
Exact Mass693.06
IUPAC Name(2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide
SMILESO=C(CN1C(=O)SC(=Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H25Cl2N3O6S2/c34-25-12-10-24(11-13-25)23-8-6-22(7-9-23)19-29-32(41)38(33(42)45-29)20-30(39)36-28(18-21-4-2-1-3-5-21)31(40)37-46(43,44)27-16-14-26(35)15-17-27/h1-17,19,28H,18,20H2,(H,36,39)(H,37,40)/t28-/m0/s1
InChIKeyUEFOQQBKBWOZEY-NDEPHWFRSA-N
XLogP5.93
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.62
LogP ≤ 55.93
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)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide (CID 166522352) is (2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide is O=C(CN1C(=O)SC(=Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide?
The InChIKey is UEFOQQBKBWOZEY-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H25Cl2N3O6S2/c34-25-12-10-24(11-13-25)23-8-6-22(7-9-23)19-29-32(41)38(33(42)45-29)20-30(39)36-28(18-21-4-2-1-3-5-21)31(40)37-46(43,44)27-16-14-26(35)15-17-27/h1-17,19,28H,18,20H2,(H,36,39)(H,37,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide?
(2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide has a molecular weight of 694.62 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-[[4-(4-chlorophenyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-N-(4-chlorophenyl)sulfonyl-3-phenylpropanamide is sourced from PubChem (CID 166522352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).