2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline

C16H16N2O3S — CID 70566955

IUPAC2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
SMILESCNc1ccccc1.O=C(O)COc1nc2ccccc2s1
InChIInChI=1S/C9H7NO3S.C7H9N/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9;1-8-7-5-3-2-4-6-7/h1-4H,5H2,(H,11,12);2-6,8H,1H3
InChIKeyJZBGEYAYCWCLPE-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.49
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline

2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline (PubChem CID 70566955) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
PubChem CID70566955
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
SMILESCNc1ccccc1.O=C(O)COc1nc2ccccc2s1
InChIInChI=1S/C9H7NO3S.C7H9N/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9;1-8-7-5-3-2-4-6-7/h1-4H,5H2,(H,11,12);2-6,8H,1H3
InChIKeyJZBGEYAYCWCLPE-UHFFFAOYSA-N
XLogP3.49
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide
CID 163940335
2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide
CID 141365851
methyl 2-[[2-(1,3-benzothiazol-2-yloxymethyl)phenoxy]amino]prop-2-enoate
CID 56999944
2-(1,3-benzothiazol-2-yloxy)-1-(1,2,3,4-tetrahydroquinolin-2-yl)ethanone
CID 126483327
2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-(4-methylsulfanylphenyl)acetamide
CID 13101352
2-(1,3-benzothiazol-2-yloxy)-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 139069972
2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
CID 28692152
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline?
The IUPAC name of 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline (CID 70566955) is 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline is CNc1ccccc1.O=C(O)COc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline?
The InChIKey is JZBGEYAYCWCLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S.C7H9N/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9;1-8-7-5-3-2-4-6-7/h1-4H,5H2,(H,11,12);2-6,8H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline?
2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline has a molecular weight of 316.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline is sourced from PubChem (CID 70566955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).