2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid

C12H13N3O2S — CID 114003256

IUPAC2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2ccc3ncsc3c2)CNC1
InChIInChI=1S/C12H13N3O2S/c16-11(17)4-12(5-13-6-12)15-8-1-2-9-10(3-8)18-7-14-9/h1-3,7,13,15H,4-6H2,(H,16,17)
InChIKeySFECHPITAHWBLO-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.52
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid

2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid (PubChem CID 114003256) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid
PubChem CID114003256
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2ccc3ncsc3c2)CNC1
InChIInChI=1S/C12H13N3O2S/c16-11(17)4-12(5-13-6-12)15-8-1-2-9-10(3-8)18-7-14-9/h1-3,7,13,15H,4-6H2,(H,16,17)
InChIKeySFECHPITAHWBLO-UHFFFAOYSA-N
XLogP1.52
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid (CID 114003256) is 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid is O=C(O)CC1(Nc2ccc3ncsc3c2)CNC1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid?
The InChIKey is SFECHPITAHWBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-11(17)4-12(5-13-6-12)15-8-1-2-9-10(3-8)18-7-14-9/h1-3,7,13,15H,4-6H2,(H,16,17).
What are the key properties of 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid?
2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid is sourced from PubChem (CID 114003256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).