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

C15H16N2O4S3 — CID 100718310

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc21
InChIInChI=1S/C15H16N2O4S3/c1-17-13-5-4-12(9-14(13)23-15(17)18)24(19,20)16-6-8-22-10-11-3-2-7-21-11/h2-5,7,9,16H,6,8,10H2,1H3
InChIKeyCXBMXCZJHQTVAX-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.40
Rot. Bonds7

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

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100718310) has the molecular formula C15H16N2O4S3 and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100718310
Molecular FormulaC15H16N2O4S3
Molecular Weight384.50 g/mol
Exact Mass384.03
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc21
InChIInChI=1S/C15H16N2O4S3/c1-17-13-5-4-12(9-14(13)23-15(17)18)24(19,20)16-6-8-22-10-11-3-2-7-21-11/h2-5,7,9,16H,6,8,10H2,1H3
InChIKeyCXBMXCZJHQTVAX-UHFFFAOYSA-N
XLogP2.40
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.40
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]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100718310) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is Cn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccco3)ccc21.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is CXBMXCZJHQTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S3/c1-17-13-5-4-12(9-14(13)23-15(17)18)24(19,20)16-6-8-22-10-11-3-2-7-21-11/h2-5,7,9,16H,6,8,10H2,1H3.
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 384.50 g/mol, XLogP of 2.40, 7 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]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100718310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).