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

C17H20N2O4S3 — CID 100735574

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc21
InChIInChI=1S/C17H20N2O4S3/c1-2-8-19-15-6-5-14(11-16(15)25-17(19)20)26(21,22)18-7-10-24-12-13-4-3-9-23-13/h3-6,9,11,18H,2,7-8,10,12H2,1H3
InChIKeyYBJZNOPIPQEBHD-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.28
Rot. Bonds9

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

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100735574) has the molecular formula C17H20N2O4S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100735574
Molecular FormulaC17H20N2O4S3
Molecular Weight412.56 g/mol
Exact Mass412.06
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc21
InChIInChI=1S/C17H20N2O4S3/c1-2-8-19-15-6-5-14(11-16(15)25-17(19)20)26(21,22)18-7-10-24-12-13-4-3-9-23-13/h3-6,9,11,18H,2,7-8,10,12H2,1H3
InChIKeyYBJZNOPIPQEBHD-UHFFFAOYSA-N
XLogP3.28
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100735574) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc21.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is YBJZNOPIPQEBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S3/c1-2-8-19-15-6-5-14(11-16(15)25-17(19)20)26(21,22)18-7-10-24-12-13-4-3-9-23-13/h3-6,9,11,18H,2,7-8,10,12H2,1H3.
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 412.56 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100735574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).