(6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one

C14H11NO2S — CID 12755130

IUPAC(6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one
SMILESO=C1/C(=C/O)CCc2nc(-c3ccccc3)sc21
InChIInChI=1S/C14H11NO2S/c16-8-10-6-7-11-13(12(10)17)18-14(15-11)9-4-2-1-3-5-9/h1-5,8,16H,6-7H2/b10-8+
InChIKeyMAIPINQTJHSIIV-CSKARUKUSA-N
MW257.31 g/mol
LogP3.38
Rot. Bonds1

About (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one

(6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 12755130) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name(6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID12755130
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name(6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one
SMILESO=C1/C(=C/O)CCc2nc(-c3ccccc3)sc21
InChIInChI=1S/C14H11NO2S/c16-8-10-6-7-11-13(12(10)17)18-14(15-11)9-4-2-1-3-5-9/h1-5,8,16H,6-7H2/b10-8+
InChIKeyMAIPINQTJHSIIV-CSKARUKUSA-N
XLogP3.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one (CID 12755130) is (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one is O=C1/C(=C/O)CCc2nc(-c3ccccc3)sc21.
What is the InChIKey of (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is MAIPINQTJHSIIV-CSKARUKUSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-8-10-6-7-11-13(12(10)17)18-14(15-11)9-4-2-1-3-5-9/h1-5,8,16H,6-7H2/b10-8+.
What are the key properties of (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one?
(6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 257.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(hydroxymethylidene)-2-phenyl-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 12755130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).