ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate

C17H22N2O4S — CID 14700280

IUPACethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)Nc1nc2c(C)c(C)c(O)c(C)c2s1
InChIInChI=1S/C17H22N2O4S/c1-5-23-13(21)8-6-7-12(20)18-17-19-14-9(2)10(3)15(22)11(4)16(14)24-17/h22H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyGILPIHJFTHSMMF-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.60
Rot. Bonds6

About ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate

ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate (PubChem CID 14700280) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate
PubChem CID14700280
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)Nc1nc2c(C)c(C)c(O)c(C)c2s1
InChIInChI=1S/C17H22N2O4S/c1-5-23-13(21)8-6-7-12(20)18-17-19-14-9(2)10(3)15(22)11(4)16(14)24-17/h22H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyGILPIHJFTHSMMF-UHFFFAOYSA-N
XLogP3.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate with MolForge

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Related Compounds

ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate
CID 14700276
N-(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 14700264
ethyl 6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexanoate
CID 3083283
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
N-(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 14700265
ethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 54787271
ethyl 2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]acetate
CID 3112368
N-(5-chloro-4-methyl-1,3-thiazol-2-yl)pentanamide
CID 154106972
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate
CID 51106392
dipotassium bis(5-ethoxy-5-oxopentanoate)
CID 141062236

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate?
The IUPAC name of ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate (CID 14700280) is ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate is CCOC(=O)CCCC(=O)Nc1nc2c(C)c(C)c(O)c(C)c2s1.
What is the InChIKey of ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate?
The InChIKey is GILPIHJFTHSMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-5-23-13(21)8-6-7-12(20)18-17-19-14-9(2)10(3)15(22)11(4)16(14)24-17/h22H,5-8H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate?
ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate has a molecular weight of 350.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 14700280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).