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

C18H20N2O3S — CID 3152644

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C18H20N2O3S/c1-11(23-12-7-5-4-6-8-12)16(22)20-17-19-13-9-18(2,3)10-14(21)15(13)24-17/h4-8,11H,9-10H2,1-3H3,(H,19,20,22)
InChIKeyVLMCGOAZZHYSOJ-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.70
Rot. Bonds4

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

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxypropanamide (PubChem CID 3152644) 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-phenoxypropanamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxypropanamide
PubChem CID3152644
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-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C18H20N2O3S/c1-11(23-12-7-5-4-6-8-12)16(22)20-17-19-13-9-18(2,3)10-14(21)15(13)24-17/h4-8,11H,9-10H2,1-3H3,(H,19,20,22)
InChIKeyVLMCGOAZZHYSOJ-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-acetyl-4-methyl(1,3-thiazol-2-yl))-4-(2-methylphenoxy)butanamide
CID 1637639
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phenoxyacetamide
CID 2122298
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-2-(3-methoxyphenyl)acetamide
CID 3206747
Methyl 4-methyl-2-[2-(4-methylphenoxy)acetamido]-1,3-thiazole-5-carboxylate
CID 698158
Ethyl 2-{[(4-tert-butylphenoxy)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 978479
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 2056446
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 2122608
N-[5-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 3129848
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 3155114
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide
CID 4384251
2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 16015290
2-(4-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 16015295

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxypropanamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxypropanamide (CID 3152644) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxypropanamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxypropanamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxypropanamide is CC(Oc1ccccc1)C(=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)-2-phenoxypropanamide?
The InChIKey is VLMCGOAZZHYSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11(23-12-7-5-4-6-8-12)16(22)20-17-19-13-9-18(2,3)10-14(21)15(13)24-17/h4-8,11H,9-10H2,1-3H3,(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-phenoxypropanamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxypropanamide has a molecular weight of 344.44 g/mol, XLogP of 3.70, 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-phenoxypropanamide is sourced from PubChem (CID 3152644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).