N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide

C21H18N2O2S2 — CID 8703042

IUPACN-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
SMILESCSc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C21H18N2O2S2/c1-14-5-7-15(8-6-14)20(24)23(13-16-4-3-11-25-16)21-22-18-10-9-17(26-2)12-19(18)27-21/h3-12H,13H2,1-2H3
InChIKeyXTHZQIVVUGBACB-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.77
Rot. Bonds5

About N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide

N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 8703042) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID8703042
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC NameN-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
SMILESCSc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C21H18N2O2S2/c1-14-5-7-15(8-6-14)20(24)23(13-16-4-3-11-25-16)21-22-18-10-9-17(26-2)12-19(18)27-21/h3-12H,13H2,1-2H3
InChIKeyXTHZQIVVUGBACB-UHFFFAOYSA-N
XLogP5.77
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 30713044
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30707584
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30713046
methyl 4-[(6-bromo-1,3-benzothiazol-2-yl)-(furan-2-ylmethyl)carbamoyl]benzoate
CID 30708321
4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8703077
N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8718552
4-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706375
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30713523
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)naphthalene-2-carboxamide
CID 30707289
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 44949202
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,5-dimethylbenzamide
CID 30713409
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110127

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide (CID 8703042) is N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide is CSc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(C)cc3)sc2c1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XTHZQIVVUGBACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-14-5-7-15(8-6-14)20(24)23(13-16-4-3-11-25-16)21-22-18-10-9-17(26-2)12-19(18)27-21/h3-12H,13H2,1-2H3.
What are the key properties of N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 394.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 8703042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).