(5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one

C23H15N3O2S — CID 5471774

IUPAC(5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/c2ccccc2O)N=C(c2ccccc2)N1c1nc2ccccc2s1
InChIInChI=1S/C23H15N3O2S/c27-19-12-6-4-10-16(19)14-18-22(28)26(21(24-18)15-8-2-1-3-9-15)23-25-17-11-5-7-13-20(17)29-23/h1-14,27H/b18-14-
InChIKeyDYLJLIMKVLNIJW-JXAWBTAJSA-N
MW397.46 g/mol
LogP4.84
Rot. Bonds3

About (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one

(5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 5471774) has the molecular formula C23H15N3O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID5471774
Molecular FormulaC23H15N3O2S
Molecular Weight397.46 g/mol
Exact Mass397.09
IUPAC Name(5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/c2ccccc2O)N=C(c2ccccc2)N1c1nc2ccccc2s1
InChIInChI=1S/C23H15N3O2S/c27-19-12-6-4-10-16(19)14-18-22(28)26(21(24-18)15-8-2-1-3-9-15)23-25-17-11-5-7-13-20(17)29-23/h1-14,27H/b18-14-
InChIKeyDYLJLIMKVLNIJW-JXAWBTAJSA-N
XLogP4.84
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one (CID 5471774) is (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one is O=C1/C(=C/c2ccccc2O)N=C(c2ccccc2)N1c1nc2ccccc2s1.
What is the InChIKey of (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is DYLJLIMKVLNIJW-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H15N3O2S/c27-19-12-6-4-10-16(19)14-18-22(28)26(21(24-18)15-8-2-1-3-9-15)23-25-17-11-5-7-13-20(17)29-23/h1-14,27H/b18-14-.
What are the key properties of (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
(5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 397.46 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,3-benzothiazol-2-yl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 5471774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).