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

C16H20N2O3S2 — CID 23613269

IUPACethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(NC(=O)C(C)(C)C)cc2s1
InChIInChI=1S/C16H20N2O3S2/c1-5-21-13(19)9-22-15-18-11-7-6-10(8-12(11)23-15)17-14(20)16(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,20)
InChIKeyCXSNNDDOSOMJHL-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.94
Rot. Bonds5

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

ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 23613269) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID23613269
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Nameethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(NC(=O)C(C)(C)C)cc2s1
InChIInChI=1S/C16H20N2O3S2/c1-5-21-13(19)9-22-15-18-11-7-6-10(8-12(11)23-15)17-14(20)16(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,20)
InChIKeyCXSNNDDOSOMJHL-UHFFFAOYSA-N
XLogP3.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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

Analyze ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
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
ethyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxobutanoate
CID 26850848
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide
CID 65264454
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3730646
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 980203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 23613269) is ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2ccc(NC(=O)C(C)(C)C)cc2s1.
What is the InChIKey of ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is CXSNNDDOSOMJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-5-21-13(19)9-22-15-18-11-7-6-10(8-12(11)23-15)17-14(20)16(2,3)4/h6-8H,5,9H2,1-4H3,(H,17,20).
What are the key properties of ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 352.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23613269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).