N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide

C24H24N2O3S2 — CID 30706826

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide
SMILESCCOc1ccc2nc(N(Cc3ccco3)C(=O)CCCSc3ccccc3)sc2c1
InChIInChI=1S/C24H24N2O3S2/c1-2-28-18-12-13-21-22(16-18)31-24(25-21)26(17-19-8-6-14-29-19)23(27)11-7-15-30-20-9-4-3-5-10-20/h3-6,8-10,12-14,16H,2,7,11,15,17H2,1H3
InChIKeySLPLGZKVROAURQ-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.39
Rot. Bonds10

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide (PubChem CID 30706826) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide
PubChem CID30706826
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide
SMILESCCOc1ccc2nc(N(Cc3ccco3)C(=O)CCCSc3ccccc3)sc2c1
InChIInChI=1S/C24H24N2O3S2/c1-2-28-18-12-13-21-22(16-18)31-24(25-21)26(17-19-8-6-14-29-19)23(27)11-7-15-30-20-9-4-3-5-10-20/h3-6,8-10,12-14,16H,2,7,11,15,17H2,1H3
InChIKeySLPLGZKVROAURQ-UHFFFAOYSA-N
XLogP6.39
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 30706870
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide
CID 30708433
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41347055
3-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706380
4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706375
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 30706405
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085675
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 44949115
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937526
3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide
CID 30708067
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30706542

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide (CID 30706826) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide is CCOc1ccc2nc(N(Cc3ccco3)C(=O)CCCSc3ccccc3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide?
The InChIKey is SLPLGZKVROAURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-2-28-18-12-13-21-22(16-18)31-24(25-21)26(17-19-8-6-14-29-19)23(27)11-7-15-30-20-9-4-3-5-10-20/h3-6,8-10,12-14,16H,2,7,11,15,17H2,1H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide has a molecular weight of 452.60 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 30706826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).