methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate

C12H14N2O3S — CID 79518052

IUPACmethyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc2ccc(OC)cc2s1
InChIInChI=1S/C12H14N2O3S/c1-16-8-3-4-9-10(7-8)18-12(14-9)13-6-5-11(15)17-2/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyIODIRCTZWCRBQW-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.28
Rot. Bonds5

About methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate

methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate (PubChem CID 79518052) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
PubChem CID79518052
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc2ccc(OC)cc2s1
InChIInChI=1S/C12H14N2O3S/c1-16-8-3-4-9-10(7-8)18-12(14-9)13-6-5-11(15)17-2/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyIODIRCTZWCRBQW-UHFFFAOYSA-N
XLogP2.28
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate with MolForge

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Related Compounds

6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79518809
N-tert-butyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetamide
CID 115356996
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193020
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-[2-(5-chlorothiophen-2-yl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 106049337
4-[(6-propoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193021

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate (CID 79518052) is methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate is COC(=O)CCNc1nc2ccc(OC)cc2s1.
What is the InChIKey of methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate?
The InChIKey is IODIRCTZWCRBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-16-8-3-4-9-10(7-8)18-12(14-9)13-6-5-11(15)17-2/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate?
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate has a molecular weight of 266.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate is sourced from PubChem (CID 79518052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).