6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide

C29H35N3O3S3 — CID 18808061

About 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide

6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide (PubChem CID 18808061) has the molecular formula C29H35N3O3S3 and a molecular weight of 569.82 g/mol. Its IUPAC name is 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
• PubChem CID: 18808061
• Molecular Formula: C29H35N3O3S3
• Molecular Weight: 569.82 g/mol
• Exact Mass: 569.18
• IUPAC Name: 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2ccc(OC3CCCCC3)cc2)SC1=S)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C29H35N3O3S3/c33-26(31-28-30-23-11-6-7-12-24(23)37-28)13-5-2-8-18-32-27(34)25(38-29(32)36)19-20-14-16-22(17-15-20)35-21-9-3-1-4-10-21/h14-17,19,21H,1-13,18H2,(H,30,31,33)/b25-19-
• InChIKey: WPYMMFAPPVGLKL-PLRJNAJWSA-N
• XLogP: 7.13
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.82
LogP ≤ 5	7.13
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': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide?

The IUPAC name of 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide (CID 18808061) is 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide.

What is the SMILES notation for 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide?

The canonical SMILES for 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide is O=C(CCCCCN1C(=O)/C(=C/c2ccc(OC3CCCCC3)cc2)SC1=S)Nc1nc2c(s1)CCCC2.

What is the InChIKey of 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide?

The InChIKey is WPYMMFAPPVGLKL-PLRJNAJWSA-N. The full InChI is InChI=1S/C29H35N3O3S3/c33-26(31-28-30-23-11-6-7-12-24(23)37-28)13-5-2-8-18-32-27(34)25(38-29(32)36)19-20-14-16-22(17-15-20)35-21-9-3-1-4-10-21/h14-17,19,21H,1-13,18H2,(H,30,31,33)/b25-19-.

What are the key properties of 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide?

6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide has a molecular weight of 569.82 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide is sourced from PubChem (CID 18808061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).