N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide

C22H20N2O5S2 — CID 30711298

IUPACN-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12
InChIInChI=1S/C22H20N2O5S2/c1-14-9-10-18(28-2)19-20(14)30-22(23-19)24(13-16-7-5-11-29-16)21(25)15-6-4-8-17(12-15)31(3,26)27/h4-12H,13H2,1-3H3
InChIKeyNPBLLBCNGURYRK-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.46
Rot. Bonds6

About N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide

N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide (PubChem CID 30711298) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
PubChem CID30711298
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC NameN-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12
InChIInChI=1S/C22H20N2O5S2/c1-14-9-10-18(28-2)19-20(14)30-22(23-19)24(13-16-7-5-11-29-16)21(25)15-6-4-8-17(12-15)31(3,26)27/h4-12H,13H2,1-3H3
InChIKeyNPBLLBCNGURYRK-UHFFFAOYSA-N
XLogP4.46
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30712949
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-propan-2-ylsulfonylbenzamide
CID 30710535
N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 30711145
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4,5-trimethoxybenzamide
CID 30710635
N-(furan-2-ylmethyl)-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 30711211
4-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)butanamide
CID 30711337
N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 30711356
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993579
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-phenylbenzamide
CID 30710585
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 44949381
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(furan-2-ylmethyl)benzamide
CID 30710834
2-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41108731

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide (CID 30711298) is N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide is COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12.
What is the InChIKey of N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide?
The InChIKey is NPBLLBCNGURYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c1-14-9-10-18(28-2)19-20(14)30-22(23-19)24(13-16-7-5-11-29-16)21(25)15-6-4-8-17(12-15)31(3,26)27/h4-12H,13H2,1-3H3.
What are the key properties of N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide?
N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide has a molecular weight of 456.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 30711298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).