ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate

C16H20N2O3S2 — CID 23613268

IUPACethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(NC(=O)CC(C)C)cc2s1
InChIInChI=1S/C16H20N2O3S2/c1-4-21-15(20)9-22-16-18-12-6-5-11(8-13(12)23-16)17-14(19)7-10(2)3/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,19)
InChIKeyKMYZSGDXIZOTCI-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.94
Rot. Bonds7

About ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate

ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 23613268) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID23613268
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Nameethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(NC(=O)CC(C)C)cc2s1
InChIInChI=1S/C16H20N2O3S2/c1-4-21-15(20)9-22-16-18-12-6-5-11(8-13(12)23-16)17-14(19)7-10(2)3/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,19)
InChIKeyKMYZSGDXIZOTCI-UHFFFAOYSA-N
XLogP3.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613269
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
CID 26850848
3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
CID 23613231
pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751832
octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751835
N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
CID 20939393
N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
CID 22577394
N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide
CID 130283691
methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3730646
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 23613268) is ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2ccc(NC(=O)CC(C)C)cc2s1.
What is the InChIKey of ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is KMYZSGDXIZOTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-4-21-15(20)9-22-16-18-12-6-5-11(8-13(12)23-16)17-14(19)7-10(2)3/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,19).
What are the key properties of ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 352.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23613268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).