3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

C28H17ClN4O2S3 — CID 126842914

About 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 126842914) has the molecular formula C28H17ClN4O2S3 and a molecular weight of 573.12 g/mol. Its IUPAC name is 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 126842914
• Molecular Formula: C28H17ClN4O2S3
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.02
• IUPAC Name: 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C28H17ClN4O2S3/c29-23-20-13-7-8-14-21(20)37-25(23)26(34)31-33-27(35)22(38-28(33)36)15-18-16-32(19-11-5-2-6-12-19)30-24(18)17-9-3-1-4-10-17/h1-16H,(H,31,34)/b22-15-
• InChIKey: IHLPCDZWFOJMCR-JCMHNJIXSA-N
• XLogP: 6.95
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	6.95
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 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 126842914) is 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is O=C(NN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S)c1sc2ccccc2c1Cl.

What is the InChIKey of 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is IHLPCDZWFOJMCR-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H17ClN4O2S3/c29-23-20-13-7-8-14-21(20)37-25(23)26(34)31-33-27(35)22(38-28(33)36)15-18-16-32(19-11-5-2-6-12-19)30-24(18)17-9-3-1-4-10-17/h1-16H,(H,31,34)/b22-15-.

What are the key properties of 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 573.12 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126842914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).