N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide

C15H18N2O2S2 — CID 54105241

IUPACN-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide
SMILESCCSC(C)(C(=O)CC)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H18N2O2S2/c1-4-12(18)15(3,20-5-2)13(19)17-14-16-10-8-6-7-9-11(10)21-14/h6-9H,4-5H2,1-3H3,(H,16,17,19)
InChIKeyNDGZAHHSAZEGFQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.73
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide

N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide (PubChem CID 54105241) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide
PubChem CID54105241
Molecular FormulaC15H18N2O2S2
Molecular Weight322.45 g/mol
Exact Mass322.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide
SMILESCCSC(C)(C(=O)CC)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H18N2O2S2/c1-4-12(18)15(3,20-5-2)13(19)17-14-16-10-8-6-7-9-11(10)21-14/h6-9H,4-5H2,1-3H3,(H,16,17,19)
InChIKeyNDGZAHHSAZEGFQ-UHFFFAOYSA-N
XLogP3.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
2-amino-N-(1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 60846825
3-(1,3-benzothiazol-2-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82813676
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-methylpropanamide
CID 110439547
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
N-(1,3-benzothiazol-2-yl)-3,3-bis(4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 59232931
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-(1,3-benzothiazol-2-yl)-2-methyl-2-piperazin-1-ylpropanamide
CID 80547309
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide (CID 54105241) is N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide is CCSC(C)(C(=O)CC)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide?
The InChIKey is NDGZAHHSAZEGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-4-12(18)15(3,20-5-2)13(19)17-14-16-10-8-6-7-9-11(10)21-14/h6-9H,4-5H2,1-3H3,(H,16,17,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide?
N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide has a molecular weight of 322.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-ethylsulfanyl-2-methyl-3-oxopentanamide is sourced from PubChem (CID 54105241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).