2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one

C12H8N2O2S — CID 10538245

IUPAC2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1/N=C/c1ccco1
InChIInChI=1S/C12H8N2O2S/c15-12-10-5-1-2-6-11(10)17-14(12)13-8-9-4-3-7-16-9/h1-8H/b13-8+
InChIKeyXVGLCFDLSPMSHD-MDWZMJQESA-N
MW244.28 g/mol
LogP2.54
Rot. Bonds2

About 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one

2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one (PubChem CID 10538245) has the molecular formula C12H8N2O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one
PubChem CID10538245
Molecular FormulaC12H8N2O2S
Molecular Weight244.28 g/mol
Exact Mass244.03
IUPAC Name2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1/N=C/c1ccco1
InChIInChI=1S/C12H8N2O2S/c15-12-10-5-1-2-6-11(10)17-14(12)13-8-9-4-3-7-16-9/h1-8H/b13-8+
InChIKeyXVGLCFDLSPMSHD-MDWZMJQESA-N
XLogP2.54
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one (CID 10538245) is 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1/N=C/c1ccco1.
What is the InChIKey of 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one?
The InChIKey is XVGLCFDLSPMSHD-MDWZMJQESA-N. The full InChI is InChI=1S/C12H8N2O2S/c15-12-10-5-1-2-6-11(10)17-14(12)13-8-9-4-3-7-16-9/h1-8H/b13-8+.
What are the key properties of 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one?
2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one has a molecular weight of 244.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-furan-2-ylmethylideneamino]-1,2-benzothiazol-3-one is sourced from PubChem (CID 10538245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).