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

C17H18N6OS2 — CID 3091191

IUPAC(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ncn[nH]1
InChIInChI=1S/C17H18N6OS2/c1-3-4-9-23-14(24)13(26-17(23)20-16-18-10-19-21-16)15-22(2)11-7-5-6-8-12(11)25-15/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)/b15-13-,20-17?
InChIKeyIZAQTMXLLUZPLS-OFJKXKPBSA-N
MW386.51 g/mol
LogP3.58
Rot. Bonds4

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

(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one (PubChem CID 3091191) has the molecular formula C17H18N6OS2 and a molecular weight of 386.51 g/mol. Its IUPAC name is (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
PubChem CID3091191
Molecular FormulaC17H18N6OS2
Molecular Weight386.51 g/mol
Exact Mass386.10
IUPAC Name(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ncn[nH]1
InChIInChI=1S/C17H18N6OS2/c1-3-4-9-23-14(24)13(26-17(23)20-16-18-10-19-21-16)15-22(2)11-7-5-6-8-12(11)25-15/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)/b15-13-,20-17?
InChIKeyIZAQTMXLLUZPLS-OFJKXKPBSA-N
XLogP3.58
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.58
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 (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ncn[nH]1.
What is the InChIKey of (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is IZAQTMXLLUZPLS-OFJKXKPBSA-N. The full InChI is InChI=1S/C17H18N6OS2/c1-3-4-9-23-14(24)13(26-17(23)20-16-18-10-19-21-16)15-22(2)11-7-5-6-8-12(11)25-15/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)/b15-13-,20-17?.
What are the key properties of (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one?
(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 386.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3091191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).