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

C18H18N2O4S — CID 41107534

IUPAC2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)Cc3ccc4c(c3)OCO4)nc2C1
InChIInChI=1S/C18H18N2O4S/c1-18(2)7-11-16(12(21)8-18)25-17(19-11)20-15(22)6-10-3-4-13-14(5-10)24-9-23-13/h3-5H,6-9H2,1-2H3,(H,19,20,22)
InChIKeyUYEMDVLEQLXLOR-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.21
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41107534) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID41107534
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)Cc3ccc4c(c3)OCO4)nc2C1
InChIInChI=1S/C18H18N2O4S/c1-18(2)7-11-16(12(21)8-18)25-17(19-11)20-15(22)6-10-3-4-13-14(5-10)24-9-23-13/h3-5H,6-9H2,1-2H3,(H,19,20,22)
InChIKeyUYEMDVLEQLXLOR-UHFFFAOYSA-N
XLogP3.21
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145751
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 889800
5-(aminomethyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)furan-2-carboxamide;hydrochloride
CID 75495923
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587211
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4163956
S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate
CID 16949065
2-(1,3-benzodioxol-5-yl)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)acetamide
CID 41107549
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 3206740
3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 120607950
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide
CID 60511620
6-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 55732003
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 2888597

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide (CID 41107534) is 2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide is CC1(C)CC(=O)c2sc(NC(=O)Cc3ccc4c(c3)OCO4)nc2C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is UYEMDVLEQLXLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-18(2)7-11-16(12(21)8-18)25-17(19-11)20-15(22)6-10-3-4-13-14(5-10)24-9-23-13/h3-5H,6-9H2,1-2H3,(H,19,20,22).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 358.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41107534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).