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

C16H18N2O4S3 — CID 100723627

IUPAC3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc21
InChIInChI=1S/C16H18N2O4S3/c1-2-18-14-6-5-13(10-15(14)24-16(18)19)25(20,21)17-7-9-23-11-12-4-3-8-22-12/h3-6,8,10,17H,2,7,9,11H2,1H3
InChIKeyPQHRKPIEKAYRID-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.89
Rot. Bonds8

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

3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100723627) has the molecular formula C16H18N2O4S3 and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100723627
Molecular FormulaC16H18N2O4S3
Molecular Weight398.53 g/mol
Exact Mass398.04
IUPAC Name3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc21
InChIInChI=1S/C16H18N2O4S3/c1-2-18-14-6-5-13(10-15(14)24-16(18)19)25(20,21)17-7-9-23-11-12-4-3-8-22-12/h3-6,8,10,17H,2,7,9,11H2,1H3
InChIKeyPQHRKPIEKAYRID-UHFFFAOYSA-N
XLogP2.89
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.89
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 3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100723627) is 3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc21.
What is the InChIKey of 3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is PQHRKPIEKAYRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S3/c1-2-18-14-6-5-13(10-15(14)24-16(18)19)25(20,21)17-7-9-23-11-12-4-3-8-22-12/h3-6,8,10,17H,2,7,9,11H2,1H3.
What are the key properties of 3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100723627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).