1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole

C13H13N3O2S — CID 174391043

IUPAC1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole
SMILESC1=NCCO1.c1ccc2scnc2c1.c1cocn1
InChIInChI=1S/C7H5NS.C3H5NO.C3H3NO/c1-2-4-7-6(3-1)8-5-9-7;2*1-2-5-3-4-1/h1-5H;3H,1-2H2;1-3H
InChIKeyKYJFDYZPPYCVMK-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.02
Rot. Bonds

About 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole

1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole (PubChem CID 174391043) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole.

Molecular Properties

Compound Name1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole
PubChem CID174391043
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole
SMILESC1=NCCO1.c1ccc2scnc2c1.c1cocn1
InChIInChI=1S/C7H5NS.C3H5NO.C3H3NO/c1-2-4-7-6(3-1)8-5-9-7;2*1-2-5-3-4-1/h1-5H;3H,1-2H2;1-3H
InChIKeyKYJFDYZPPYCVMK-UHFFFAOYSA-N
XLogP3.02
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole?
The IUPAC name of 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole (CID 174391043) is 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole.
What is the SMILES notation for 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole?
The canonical SMILES for 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole is C1=NCCO1.c1ccc2scnc2c1.c1cocn1.
What is the InChIKey of 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole?
The InChIKey is KYJFDYZPPYCVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C3H5NO.C3H3NO/c1-2-4-7-6(3-1)8-5-9-7;2*1-2-5-3-4-1/h1-5H;3H,1-2H2;1-3H.
What are the key properties of 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole?
1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole has a molecular weight of 275.33 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;4,5-dihydro-1,3-oxazole;1,3-oxazole is sourced from PubChem (CID 174391043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).