N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide

C18H20N2O3S — CID 3206747

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C18H20N2O3S/c1-18(2)9-13-16(14(21)10-18)24-17(19-13)20-15(22)8-11-5-4-6-12(7-11)23-3/h4-7H,8-10H2,1-3H3,(H,19,20,22)
InChIKeyTZLQLUFEFRUYBI-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.49
Rot. Bonds4

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide (PubChem CID 3206747) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
PubChem CID3206747
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C18H20N2O3S/c1-18(2)9-13-16(14(21)10-18)24-17(19-13)20-15(22)8-11-5-4-6-12(7-11)23-3/h4-7H,8-10H2,1-3H3,(H,19,20,22)
InChIKeyTZLQLUFEFRUYBI-UHFFFAOYSA-N
XLogP3.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide (CID 3206747) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide?
The InChIKey is TZLQLUFEFRUYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-18(2)9-13-16(14(21)10-18)24-17(19-13)20-15(22)8-11-5-4-6-12(7-11)23-3/h4-7H,8-10H2,1-3H3,(H,19,20,22).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide has a molecular weight of 344.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 3206747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).