N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide

C17H16N2O2S2 — CID 4781570

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide
SMILESCSc1nc2ccc(NC(=O)CCOc3ccccc3)cc2s1
InChIInChI=1S/C17H16N2O2S2/c1-22-17-19-14-8-7-12(11-15(14)23-17)18-16(20)9-10-21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,20)
InChIKeyQSSICACATQJKCT-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.43
Rot. Bonds6

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide (PubChem CID 4781570) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide
PubChem CID4781570
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide
SMILESCSc1nc2ccc(NC(=O)CCOc3ccccc3)cc2s1
InChIInChI=1S/C17H16N2O2S2/c1-22-17-19-14-8-7-12(11-15(14)23-17)18-16(20)9-10-21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,20)
InChIKeyQSSICACATQJKCT-UHFFFAOYSA-N
XLogP4.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 4800116
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxyacetamide
CID 43952398
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
CID 26850848
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 47411212
3-(1H-benzimidazol-2-yl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 34035103
2-(2-chlorophenoxy)-N-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 23613213
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26262465
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 45497112

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide (CID 4781570) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide is CSc1nc2ccc(NC(=O)CCOc3ccccc3)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide?
The InChIKey is QSSICACATQJKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-22-17-19-14-8-7-12(11-15(14)23-17)18-16(20)9-10-21-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,18,20).
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide has a molecular weight of 344.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide is sourced from PubChem (CID 4781570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).