2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

C22H24ClN5O2S3 — CID 135632080

About 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 135632080) has the molecular formula C22H24ClN5O2S3 and a molecular weight of 522.12 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
• PubChem CID: 135632080
• Molecular Formula: C22H24ClN5O2S3
• Molecular Weight: 522.12 g/mol
• Exact Mass: 521.08
• IUPAC Name: 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
• SMILES: CCN(CC)c1ccc(/C=N\NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)c(O)c1
• InChI: InChI=1S/C22H24ClN5O2S3/c1-3-28(4-2)17-10-9-15(19(29)11-17)12-24-25-20(30)14-32-22-27-26-21(33-22)31-13-16-7-5-6-8-18(16)23/h5-12,29H,3-4,13-14H2,1-2H3,(H,25,30)/b24-12-
• InChIKey: WCCBHMPFRVWDOM-MSXFZWOLSA-N
• XLogP: 5.28
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.12
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (CID 135632080) is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N\NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)c(O)c1.

What is the InChIKey of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?

The InChIKey is WCCBHMPFRVWDOM-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H24ClN5O2S3/c1-3-28(4-2)17-10-9-15(19(29)11-17)12-24-25-20(30)14-32-22-27-26-21(33-22)31-13-16-7-5-6-8-18(16)23/h5-12,29H,3-4,13-14H2,1-2H3,(H,25,30)/b24-12-.

What are the key properties of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 522.12 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 135632080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).