(2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

C27H27N3O4S2 — CID 71575712

About (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

(2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 71575712) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
• PubChem CID: 71575712
• Molecular Formula: C27H27N3O4S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
• SMILES: CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2)SC1=S
• InChI: InChI=1S/C27H27N3O4S2/c1-5-17(3)23(26(32)33)29-24(31)22(36-27(29)35)15-21-18(4)28-30(19-9-7-6-8-10-19)25(21)34-20-13-11-16(2)12-14-20/h6-15,17,23H,5H2,1-4H3,(H,32,33)/b22-15-/t17?,23-/m0/s1
• InChIKey: AZPCDVMDPGKBMG-USDVNPRBSA-N
• XLogP: 5.98
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

The IUPAC name of (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 71575712) is (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2)SC1=S.

What is the InChIKey of (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

The InChIKey is AZPCDVMDPGKBMG-USDVNPRBSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-5-17(3)23(26(32)33)29-24(31)22(36-27(29)35)15-21-18(4)28-30(19-9-7-6-8-10-19)25(21)34-20-13-11-16(2)12-14-20/h6-15,17,23H,5H2,1-4H3,(H,32,33)/b22-15-/t17?,23-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

(2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 521.66 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 71575712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).