N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide

C21H19N3O4S2 — CID 4050285

About N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide

N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide (PubChem CID 4050285) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
• PubChem CID: 4050285
• Molecular Formula: C21H19N3O4S2
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.08
• IUPAC Name: N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
• SMILES: COCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C21H19N3O4S2/c1-28-12-11-24-18-10-9-15(30(22,26)27)13-19(18)29-21(24)23-20(25)17-8-4-6-14-5-2-3-7-16(14)17/h2-10,13H,11-12H2,1H3,(H2,22,26,27)/b23-21-
• InChIKey: MKTGRPRPPAAYGW-LNVKXUELSA-N
• XLogP: 2.89
• TPSA: 103.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide?

The IUPAC name of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide (CID 4050285) is N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide.

What is the SMILES notation for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide?

The canonical SMILES for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide is COCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide?

The InChIKey is MKTGRPRPPAAYGW-LNVKXUELSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-28-12-11-24-18-10-9-15(30(22,26)27)13-19(18)29-21(24)23-20(25)17-8-4-6-14-5-2-3-7-16(14)17/h2-10,13H,11-12H2,1H3,(H2,22,26,27)/b23-21-.

What are the key properties of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide?

N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide is sourced from PubChem (CID 4050285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).