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

C21H16N4OS2 — CID 3094742

IUPAC(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2ncccc2c1
InChIInChI=1S/C21H16N4OS2/c1-24-16-7-3-4-8-17(16)27-20(24)18-19(26)25(2)21(28-18)23-14-9-10-15-13(12-14)6-5-11-22-15/h3-12H,1-2H3/b20-18-,23-21-
InChIKeyIAMQVUJMRNLPJU-QUOYTPRUSA-N
MW404.52 g/mol
LogP4.84
Rot. Bonds1

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

(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one (PubChem CID 3094742) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is (5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
PubChem CID3094742
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC Name(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2ncccc2c1
InChIInChI=1S/C21H16N4OS2/c1-24-16-7-3-4-8-17(16)27-20(24)18-19(26)25(2)21(28-18)23-14-9-10-15-13(12-14)6-5-11-22-15/h3-12H,1-2H3/b20-18-,23-21-
InChIKeyIAMQVUJMRNLPJU-QUOYTPRUSA-N
XLogP4.84
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one (CID 3094742) is (5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one is CN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc2ncccc2c1.
What is the InChIKey of (5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
The InChIKey is IAMQVUJMRNLPJU-QUOYTPRUSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-24-16-7-3-4-8-17(16)27-20(24)18-19(26)25(2)21(28-18)23-14-9-10-15-13(12-14)6-5-11-22-15/h3-12H,1-2H3/b20-18-,23-21-.
What are the key properties of (5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one?
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one has a molecular weight of 404.52 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).