2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide

C19H17N3O3S2 — CID 171471910

IUPAC2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCNCc1ccc(-c2ccco2)c(-c2nc3ccc(S(N)(=O)=O)cc3s2)c1
InChIInChI=1S/C19H17N3O3S2/c1-21-11-12-4-6-14(17-3-2-8-25-17)15(9-12)19-22-16-7-5-13(27(20,23)24)10-18(16)26-19/h2-10,21H,11H2,1H3,(H2,20,23,24)
InChIKeyLPLVOFZDUIIGGR-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.59
Rot. Bonds5

About 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide

2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 171471910) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID171471910
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESCNCc1ccc(-c2ccco2)c(-c2nc3ccc(S(N)(=O)=O)cc3s2)c1
InChIInChI=1S/C19H17N3O3S2/c1-21-11-12-4-6-14(17-3-2-8-25-17)15(9-12)19-22-16-7-5-13(27(20,23)24)10-18(16)26-19/h2-10,21H,11H2,1H3,(H2,20,23,24)
InChIKeyLPLVOFZDUIIGGR-UHFFFAOYSA-N
XLogP3.59
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide (CID 171471910) is 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide is CNCc1ccc(-c2ccco2)c(-c2nc3ccc(S(N)(=O)=O)cc3s2)c1.
What is the InChIKey of 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is LPLVOFZDUIIGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-21-11-12-4-6-14(17-3-2-8-25-17)15(9-12)19-22-16-7-5-13(27(20,23)24)10-18(16)26-19/h2-10,21H,11H2,1H3,(H2,20,23,24).
What are the key properties of 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide?
2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 399.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-5-(methylaminomethyl)phenyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 171471910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).