3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one

C26H18N4O2S2 — CID 4553204

IUPAC3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
SMILESCN1C(=C2S/C(=N\c3ccc4ncccc4c3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21
InChIInChI=1S/C26H18N4O2S2/c1-29-21-6-2-3-7-22(21)33-25(29)23-24(32)30(18-9-11-19(31)12-10-18)26(34-23)28-17-8-13-20-16(15-17)5-4-14-27-20/h2-15,31H,1H3/b25-23?,28-26-
InChIKeyFICONBBUQLCARZ-GMZUEUANSA-N
MW482.59 g/mol
LogP6.12
Rot. Bonds2

About 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one

3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one (PubChem CID 4553204) has the molecular formula C26H18N4O2S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
PubChem CID4553204
Molecular FormulaC26H18N4O2S2
Molecular Weight482.59 g/mol
Exact Mass482.09
IUPAC Name3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
SMILESCN1C(=C2S/C(=N\c3ccc4ncccc4c3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21
InChIInChI=1S/C26H18N4O2S2/c1-29-21-6-2-3-7-22(21)33-25(29)23-24(32)30(18-9-11-19(31)12-10-18)26(34-23)28-17-8-13-20-16(15-17)5-4-14-27-20/h2-15,31H,1H3/b25-23?,28-26-
InChIKeyFICONBBUQLCARZ-GMZUEUANSA-N
XLogP6.12
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one (CID 4553204) is 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one is CN1C(=C2S/C(=N\c3ccc4ncccc4c3)N(c3ccc(O)cc3)C2=O)Sc2ccccc21.
What is the InChIKey of 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
The InChIKey is FICONBBUQLCARZ-GMZUEUANSA-N. The full InChI is InChI=1S/C26H18N4O2S2/c1-29-21-6-2-3-7-22(21)33-25(29)23-24(32)30(18-9-11-19(31)12-10-18)26(34-23)28-17-8-13-20-16(15-17)5-4-14-27-20/h2-15,31H,1H3/b25-23?,28-26-.
What are the key properties of 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one has a molecular weight of 482.59 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4553204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).