2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one

C12H9NO2S — CID 138663337

IUPAC2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1Cc1ccco1
InChIInChI=1S/C12H9NO2S/c14-12-10-5-1-2-6-11(10)16-13(12)8-9-4-3-7-15-9/h1-7H,8H2
InChIKeySCOBQUKCPDSHPB-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.70
Rot. Bonds2

About 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one

2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one (PubChem CID 138663337) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one
PubChem CID138663337
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1Cc1ccco1
InChIInChI=1S/C12H9NO2S/c14-12-10-5-1-2-6-11(10)16-13(12)8-9-4-3-7-15-9/h1-7H,8H2
InChIKeySCOBQUKCPDSHPB-UHFFFAOYSA-N
XLogP2.70
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one (CID 138663337) is 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1Cc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one?
The InChIKey is SCOBQUKCPDSHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c14-12-10-5-1-2-6-11(10)16-13(12)8-9-4-3-7-15-9/h1-7H,8H2.
What are the key properties of 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one?
2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one has a molecular weight of 231.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 138663337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).