N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide

C27H28N4O5S4 — CID 6203679

About N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide

N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide (PubChem CID 6203679) has the molecular formula C27H28N4O5S4 and a molecular weight of 616.81 g/mol. Its IUPAC name is N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide
• PubChem CID: 6203679
• Molecular Formula: C27H28N4O5S4
• Molecular Weight: 616.81 g/mol
• Exact Mass: 616.09
• IUPAC Name: N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NNC(=O)CSc3nc4ccccc4s3)C2=O)cc1OC
• InChI: InChI=1S/C27H28N4O5S4/c1-35-19-12-11-17(14-20(19)36-2)15-22-25(34)31(27(37)40-22)13-7-3-4-10-23(32)29-30-24(33)16-38-26-28-18-8-5-6-9-21(18)39-26/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16H2,1-2H3,(H,29,32)(H,30,33)/b22-15-
• InChIKey: WRGJJWUWHYZJDP-JCMHNJIXSA-N
• XLogP: 5.01
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.81
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide?

The IUPAC name of N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide (CID 6203679) is N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide.

What is the SMILES notation for N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide?

The canonical SMILES for N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide is COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NNC(=O)CSc3nc4ccccc4s3)C2=O)cc1OC.

What is the InChIKey of N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide?

The InChIKey is WRGJJWUWHYZJDP-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H28N4O5S4/c1-35-19-12-11-17(14-20(19)36-2)15-22-25(34)31(27(37)40-22)13-7-3-4-10-23(32)29-30-24(33)16-38-26-28-18-8-5-6-9-21(18)39-26/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16H2,1-2H3,(H,29,32)(H,30,33)/b22-15-.

What are the key properties of N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide?

N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide has a molecular weight of 616.81 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide is sourced from PubChem (CID 6203679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).