2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C15H15N3O3S — CID 172888718

IUPAC2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)COc2nc3ccccc3s2)C1
InChIInChI=1S/C15H15N3O3S/c1-2-14(20)18-7-10(8-18)16-13(19)9-21-15-17-11-5-3-4-6-12(11)22-15/h2-6,10H,1,7-9H2,(H,16,19)
InChIKeyAHBTUEPWIGDVHI-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.19
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 172888718) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID172888718
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)COc2nc3ccccc3s2)C1
InChIInChI=1S/C15H15N3O3S/c1-2-14(20)18-7-10(8-18)16-13(19)9-21-15-17-11-5-3-4-6-12(11)22-15/h2-6,10H,1,7-9H2,(H,16,19)
InChIKeyAHBTUEPWIGDVHI-UHFFFAOYSA-N
XLogP1.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate
CID 96578679
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
CID 70566955
1-[3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
CID 166421480
ethyl 4-[4-(1,3-benzothiazol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 31843835
[4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 121106001
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
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
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
N-(1-prop-2-enoylazetidin-3-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 172888721

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 172888718) is 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)COc2nc3ccccc3s2)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is AHBTUEPWIGDVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-14(20)18-7-10(8-18)16-13(19)9-21-15-17-11-5-3-4-6-12(11)22-15/h2-6,10H,1,7-9H2,(H,16,19).
What are the key properties of 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 317.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yloxy)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 172888718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).