methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate

C14H16N2O4S — CID 108747758

IUPACmethyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
SMILESCCOc1ccc2nc(NC(=O)CCC(=O)OC)sc2c1
InChIInChI=1S/C14H16N2O4S/c1-3-20-9-4-5-10-11(8-9)21-14(15-10)16-12(17)6-7-13(18)19-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16,17)
InChIKeyQRDJAJSGHKRKCU-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.59
Rot. Bonds6

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

methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate (PubChem CID 108747758) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
PubChem CID108747758
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
SMILESCCOc1ccc2nc(NC(=O)CCC(=O)OC)sc2c1
InChIInChI=1S/C14H16N2O4S/c1-3-20-9-4-5-10-11(8-9)21-14(15-10)16-12(17)6-7-13(18)19-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16,17)
InChIKeyQRDJAJSGHKRKCU-UHFFFAOYSA-N
XLogP2.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate with MolForge

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Related Compounds

2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
3-(3,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 26707945
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509
methyl 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 110756987
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 17404886
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108747733
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 46665605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate (CID 108747758) is methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate is CCOc1ccc2nc(NC(=O)CCC(=O)OC)sc2c1.
What is the InChIKey of methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
The InChIKey is QRDJAJSGHKRKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-20-9-4-5-10-11(8-9)21-14(15-10)16-12(17)6-7-13(18)19-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate has a molecular weight of 308.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 108747758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).