tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

C29H27ClN2O5S3 — CID 58644201

About tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (PubChem CID 58644201) has the molecular formula C29H27ClN2O5S3 and a molecular weight of 615.20 g/mol. Its IUPAC name is tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• PubChem CID: 58644201
• Molecular Formula: C29H27ClN2O5S3
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.08
• IUPAC Name: tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(Cl)ccc4CO)cs3)SC2=S)cc1
• InChI: InChI=1S/C29H27ClN2O5S3/c1-29(2,3)37-27(36)17-5-8-21(9-6-17)31-25(34)10-11-32-26(35)24(40-28(32)38)14-22-12-19(16-39-22)23-13-20(30)7-4-18(23)15-33/h4-9,12-14,16,33H,10-11,15H2,1-3H3,(H,31,34)/b24-14-
• InChIKey: PKUOFBZEUNYQHG-OYKKKHCWSA-N
• XLogP: 6.75
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The IUPAC name of tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (CID 58644201) is tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

What is the SMILES notation for tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The canonical SMILES for tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(Cl)ccc4CO)cs3)SC2=S)cc1.

What is the InChIKey of tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The InChIKey is PKUOFBZEUNYQHG-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H27ClN2O5S3/c1-29(2,3)37-27(36)17-5-8-21(9-6-17)31-25(34)10-11-32-26(35)24(40-28(32)38)14-22-12-19(16-39-22)23-13-20(30)7-4-18(23)15-33/h4-9,12-14,16,33H,10-11,15H2,1-3H3,(H,31,34)/b24-14-.

What are the key properties of tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate has a molecular weight of 615.20 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 58644201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).