4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide

C18H16N4O3S2 — CID 123410047

IUPAC4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide
SMILESCONS(=O)(=O)c1ccc2nccc(CNc3ccc4scnc4c3)c2c1
InChIInChI=1S/C18H16N4O3S2/c1-25-22-27(23,24)14-3-4-16-15(9-14)12(6-7-19-16)10-20-13-2-5-18-17(8-13)21-11-26-18/h2-9,11,20,22H,10H2,1H3
InChIKeyUPUGGXHFWWHWEA-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.30
Rot. Bonds6

About 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide

4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide (PubChem CID 123410047) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide
PubChem CID123410047
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide
SMILESCONS(=O)(=O)c1ccc2nccc(CNc3ccc4scnc4c3)c2c1
InChIInChI=1S/C18H16N4O3S2/c1-25-22-27(23,24)14-3-4-16-15(9-14)12(6-7-19-16)10-20-13-2-5-18-17(8-13)21-11-26-18/h2-9,11,20,22H,10H2,1H3
InChIKeyUPUGGXHFWWHWEA-UHFFFAOYSA-N
XLogP3.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide?
The IUPAC name of 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide (CID 123410047) is 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide.
What is the SMILES notation for 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide?
The canonical SMILES for 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide is CONS(=O)(=O)c1ccc2nccc(CNc3ccc4scnc4c3)c2c1.
What is the InChIKey of 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide?
The InChIKey is UPUGGXHFWWHWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-25-22-27(23,24)14-3-4-16-15(9-14)12(6-7-19-16)10-20-13-2-5-18-17(8-13)21-11-26-18/h2-9,11,20,22H,10H2,1H3.
What are the key properties of 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide?
4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide has a molecular weight of 400.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-5-ylamino)methyl]-N-methoxyquinoline-6-sulfonamide is sourced from PubChem (CID 123410047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).