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

C15H20N2O2S — CID 4053420

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide
SMILESCC(C)C=CC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C15H20N2O2S/c1-9(2)5-6-12(19)17-14-16-10-7-15(3,4)8-11(18)13(10)20-14/h5-6,9H,7-8H2,1-4H3,(H,16,17,19)
InChIKeyXCOYGKLTJPEIAQ-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.45
Rot. Bonds3

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

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide (PubChem CID 4053420) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide
PubChem CID4053420
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide
SMILESCC(C)C=CC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C15H20N2O2S/c1-9(2)5-6-12(19)17-14-16-10-7-15(3,4)8-11(18)13(10)20-14/h5-6,9H,7-8H2,1-4H3,(H,16,17,19)
InChIKeyXCOYGKLTJPEIAQ-UHFFFAOYSA-N
XLogP3.45
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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)-4-methylpent-2-enamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide (CID 4053420) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide is CC(C)C=CC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide?
The InChIKey is XCOYGKLTJPEIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-9(2)5-6-12(19)17-14-16-10-7-15(3,4)8-11(18)13(10)20-14/h5-6,9H,7-8H2,1-4H3,(H,16,17,19).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methylpent-2-enamide has a molecular weight of 292.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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)-4-methylpent-2-enamide is sourced from PubChem (CID 4053420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).