5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one

C19H14N6OS2 — CID 3841155

IUPAC5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
SMILESCN1C(=C2SC(=Nc3ncn[nH]3)N(c3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C19H14N6OS2/c1-24-13-9-5-6-10-14(13)27-17(24)15-16(26)25(12-7-3-2-4-8-12)19(28-15)22-18-20-11-21-23-18/h2-11H,1H3,(H,20,21,23)
InChIKeyPVCCQDWJWONJDQ-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.98
Rot. Bonds2

About 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one

5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one (PubChem CID 3841155) has the molecular formula C19H14N6OS2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
PubChem CID3841155
Molecular FormulaC19H14N6OS2
Molecular Weight406.50 g/mol
Exact Mass406.07
IUPAC Name5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
SMILESCN1C(=C2SC(=Nc3ncn[nH]3)N(c3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C19H14N6OS2/c1-24-13-9-5-6-10-14(13)27-17(24)15-16(26)25(12-7-3-2-4-8-12)19(28-15)22-18-20-11-21-23-18/h2-11H,1H3,(H,20,21,23)
InChIKeyPVCCQDWJWONJDQ-UHFFFAOYSA-N
XLogP3.98
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.98
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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Related Compounds

(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
CID 3091191
2-(4-fluorophenyl)imino-3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3840978
3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3838601
2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 3761921
3-(4-hydroxyphenyl)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
CID 4553204
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 3094704
5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-(1-phenylethylimino)-1,3-thiazolidin-4-one
CID 3636845
(5Z)-2-(3,4-dichlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 2254159
(5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 3094698
5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-3-phenyl-1,3-thiazolidin-4-one
CID 3358408
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 6287032

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one (CID 3841155) is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one is CN1C(=C2SC(=Nc3ncn[nH]3)N(c3ccccc3)C2=O)Sc2ccccc21.
What is the InChIKey of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is PVCCQDWJWONJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS2/c1-24-13-9-5-6-10-14(13)27-17(24)15-16(26)25(12-7-3-2-4-8-12)19(28-15)22-18-20-11-21-23-18/h2-11H,1H3,(H,20,21,23).
What are the key properties of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 406.50 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3841155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).