ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate

C14H16N2O3S2 — CID 26850848

IUPACethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc2nc(SC)sc2c1
InChIInChI=1S/C14H16N2O3S2/c1-3-19-13(18)7-6-12(17)15-9-4-5-10-11(8-9)21-14(16-10)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyDDIGGXNZHRPMPU-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.30
Rot. Bonds6

About ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate

ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate (PubChem CID 26850848) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
PubChem CID26850848
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Nameethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc2nc(SC)sc2c1
InChIInChI=1S/C14H16N2O3S2/c1-3-19-13(18)7-6-12(17)15-9-4-5-10-11(8-9)21-14(16-10)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyDDIGGXNZHRPMPU-UHFFFAOYSA-N
XLogP3.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide
CID 4781570
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 47411212
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613269
1-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 60866672
3,4-dimethyl-N-[2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]benzamide
CID 26850823
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxyacetamide
CID 43952398
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide
CID 65264454
3-(1H-benzimidazol-2-yl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 34035103

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate (CID 26850848) is ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc2nc(SC)sc2c1.
What is the InChIKey of ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate?
The InChIKey is DDIGGXNZHRPMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-3-19-13(18)7-6-12(17)15-9-4-5-10-11(8-9)21-14(16-10)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate?
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate has a molecular weight of 324.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 26850848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).