3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide

C22H21ClN2O4S2 — CID 41092359

About 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide (PubChem CID 41092359) has the molecular formula C22H21ClN2O4S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
• PubChem CID: 41092359
• Molecular Formula: C22H21ClN2O4S2
• Molecular Weight: 477.01 g/mol
• Exact Mass: 476.06
• IUPAC Name: 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide
• SMILES: CCOCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C22H21ClN2O4S2/c1-4-29-10-9-25-14-11-15(27-2)16(28-3)12-18(14)31-22(25)24-21(26)20-19(23)13-7-5-6-8-17(13)30-20/h5-8,11-12H,4,9-10H2,1-3H3/b24-22-
• InChIKey: UWMNZYRLYLFIAQ-GYHWCHFESA-N
• XLogP: 5.37
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.01
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide (CID 41092359) is 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide is CCOCCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(OC)c(OC)cc21.

What is the InChIKey of 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide?

The InChIKey is UWMNZYRLYLFIAQ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H21ClN2O4S2/c1-4-29-10-9-25-14-11-15(27-2)16(28-3)12-18(14)31-22(25)24-21(26)20-19(23)13-7-5-6-8-17(13)30-20/h5-8,11-12H,4,9-10H2,1-3H3/b24-22-.

What are the key properties of 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide?

3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41092359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).