S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate

C25H19N3O4S3 — CID 11409844

IUPACS-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
SMILESO=C(CNN1C(=O)/C(=C\c2ccccc2O)SC1c1ccccc1O)Sc1nc2ccccc2s1
InChIInChI=1S/C25H19N3O4S3/c29-18-10-4-1-7-15(18)13-21-23(32)28(24(33-21)16-8-2-5-11-19(16)30)26-14-22(31)35-25-27-17-9-3-6-12-20(17)34-25/h1-13,24,26,29-30H,14H2/b21-13+
InChIKeyKCQLFPXDMWTDFW-FYJGNVAPSA-N
MW521.65 g/mol
LogP5.15
Rot. Bonds6

About S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate

S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate (PubChem CID 11409844) has the molecular formula C25H19N3O4S3 and a molecular weight of 521.65 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
PubChem CID11409844
Molecular FormulaC25H19N3O4S3
Molecular Weight521.65 g/mol
Exact Mass521.05
IUPAC NameS-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate
SMILESO=C(CNN1C(=O)/C(=C\c2ccccc2O)SC1c1ccccc1O)Sc1nc2ccccc2s1
InChIInChI=1S/C25H19N3O4S3/c29-18-10-4-1-7-15(18)13-21-23(32)28(24(33-21)16-8-2-5-11-19(16)30)26-14-22(31)35-25-27-17-9-3-6-12-20(17)34-25/h1-13,24,26,29-30H,14H2/b21-13+
InChIKeyKCQLFPXDMWTDFW-FYJGNVAPSA-N
XLogP5.15
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate (CID 11409844) is S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate is O=C(CNN1C(=O)/C(=C\c2ccccc2O)SC1c1ccccc1O)Sc1nc2ccccc2s1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?
The InChIKey is KCQLFPXDMWTDFW-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H19N3O4S3/c29-18-10-4-1-7-15(18)13-21-23(32)28(24(33-21)16-8-2-5-11-19(16)30)26-14-22(31)35-25-27-17-9-3-6-12-20(17)34-25/h1-13,24,26,29-30H,14H2/b21-13+.
What are the key properties of S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate?
S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate has a molecular weight of 521.65 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) 2-[[(5E)-2-(2-hydroxyphenyl)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]amino]ethanethioate is sourced from PubChem (CID 11409844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).