methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate

C18H16N2O4S — CID 56999944

IUPACmethyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate
SMILESC=C(NOc1ccccc1COc1nc2ccccc2s1)C(=O)OC
InChIInChI=1S/C18H16N2O4S/c1-12(17(21)22-2)20-24-15-9-5-3-7-13(15)11-23-18-19-14-8-4-6-10-16(14)25-18/h3-10,20H,1,11H2,2H3
InChIKeyLTGLCQPRYKGYFM-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.45
Rot. Bonds7

About methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate

methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate (PubChem CID 56999944) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate
PubChem CID56999944
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate
SMILESC=C(NOc1ccccc1COc1nc2ccccc2s1)C(=O)OC
InChIInChI=1S/C18H16N2O4S/c1-12(17(21)22-2)20-24-15-9-5-3-7-13(15)11-23-18-19-14-8-4-6-10-16(14)25-18/h3-10,20H,1,11H2,2H3
InChIKeyLTGLCQPRYKGYFM-UHFFFAOYSA-N
XLogP3.45
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
CID 70566955
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
2-[(3,5-dimethoxyphenyl)methoxy]-1,3-benzothiazole
CID 162662494
2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 172888718
2-(1,3-benzothiazol-2-yloxy)-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
CID 126483327
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
2-(1,3-benzothiazol-2-yloxy)-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 139069972
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
N'-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetohydrazide
CID 920195
1,3-benzothiazol-2-ylmethyl 2-(2-methoxyethoxy)benzoate
CID 60564577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate?
The IUPAC name of methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate (CID 56999944) is methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate is C=C(NOc1ccccc1COc1nc2ccccc2s1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate?
The InChIKey is LTGLCQPRYKGYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12(17(21)22-2)20-24-15-9-5-3-7-13(15)11-23-18-19-14-8-4-6-10-16(14)25-18/h3-10,20H,1,11H2,2H3.
What are the key properties of methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate?
methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate has a molecular weight of 356.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate is sourced from PubChem (CID 56999944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).