2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide

C18H23N3O4S — CID 43937982

About 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide

2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 43937982) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
• PubChem CID: 43937982
• Molecular Formula: C18H23N3O4S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.14
• IUPAC Name: 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
• SMILES: COCCn1/c(=N/C(=O)CC2CCCCC2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C18H23N3O4S/c1-25-10-9-20-15-8-7-14(21(23)24)12-16(15)26-18(20)19-17(22)11-13-5-3-2-4-6-13/h7-8,12-13H,2-6,9-11H2,1H3/b19-18-
• InChIKey: YSDWNDJEUVZNJZ-HNENSFHCSA-N
• XLogP: 3.66
• TPSA: 86.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?

The IUPAC name of 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide (CID 43937982) is 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide is COCCn1/c(=N/C(=O)CC2CCCCC2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?

The InChIKey is YSDWNDJEUVZNJZ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-25-10-9-20-15-8-7-14(21(23)24)12-16(15)26-18(20)19-17(22)11-13-5-3-2-4-6-13/h7-8,12-13H,2-6,9-11H2,1H3/b19-18-.

What are the key properties of 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide?

2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 377.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 43937982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).