N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C15H16N2O4S2 — CID 100721643

IUPACN-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccco3)ccc21
InChIInChI=1S/C15H16N2O4S2/c1-17-13-7-6-12(10-14(13)22-15(17)18)23(19,20)16-8-2-4-11-5-3-9-21-11/h3,5-7,9-10,16H,2,4,8H2,1H3
InChIKeyRYLYISRANKGTOT-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.10
Rot. Bonds6

About N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100721643) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100721643
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC NameN-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccco3)ccc21
InChIInChI=1S/C15H16N2O4S2/c1-17-13-7-6-12(10-14(13)22-15(17)18)23(19,20)16-8-2-4-11-5-3-9-21-11/h3,5-7,9-10,16H,2,4,8H2,1H3
InChIKeyRYLYISRANKGTOT-UHFFFAOYSA-N
XLogP2.10
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100721643) is N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is Cn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccco3)ccc21.
What is the InChIKey of N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is RYLYISRANKGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-17-13-7-6-12(10-14(13)22-15(17)18)23(19,20)16-8-2-4-11-5-3-9-21-11/h3,5-7,9-10,16H,2,4,8H2,1H3.
What are the key properties of N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 352.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-yl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100721643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).