N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide

C18H18N2O3S2 — CID 41139655

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide
SMILESCc1ccc(C)c2sc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C18H18N2O3S2/c1-11-4-5-12(2)17-16(11)20-18(24-17)19-15(21)10-13-6-8-14(9-7-13)25(3,22)23/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyGOJBAUGWRLYXBI-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.50
Rot. Bonds4

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 41139655) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide
PubChem CID41139655
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide
SMILESCc1ccc(C)c2sc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12
InChIInChI=1S/C18H18N2O3S2/c1-11-4-5-12(2)17-16(11)20-18(24-17)19-15(21)10-13-6-8-14(9-7-13)25(3,22)23/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyGOJBAUGWRLYXBI-UHFFFAOYSA-N
XLogP3.50
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 18586958
2-(4-ethylsulfonylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18587083
2-(4-ethylsulfonylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41145754
2-(4-ethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16824377
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597284
2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 90606078
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 30969500
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8719026
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 30969513
N-(2,3-dimethylphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771325

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide (CID 41139655) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide is Cc1ccc(C)c2sc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is GOJBAUGWRLYXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-11-4-5-12(2)17-16(11)20-18(24-17)19-15(21)10-13-6-8-14(9-7-13)25(3,22)23/h4-9H,10H2,1-3H3,(H,19,20,21).
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 374.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 41139655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).