(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile

C23H18N6O2S2 — CID 135959703

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile
SMILESCCCn1c(=O)c2ccccc2n2c(SC/C(O)=C(\C#N)c3nc4ccccc4s3)nnc12
InChIInChI=1S/C23H18N6O2S2/c1-2-11-28-21(31)14-7-3-5-9-17(14)29-22(28)26-27-23(29)32-13-18(30)15(12-24)20-25-16-8-4-6-10-19(16)33-20/h3-10,30H,2,11,13H2,1H3/b18-15-
InChIKeyIQJZWPIHABNSSM-SDXDJHTJSA-N
MW474.57 g/mol
LogP4.65
Rot. Bonds6

About (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile (PubChem CID 135959703) has the molecular formula C23H18N6O2S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile
PubChem CID135959703
Molecular FormulaC23H18N6O2S2
Molecular Weight474.57 g/mol
Exact Mass474.09
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile
SMILESCCCn1c(=O)c2ccccc2n2c(SC/C(O)=C(\C#N)c3nc4ccccc4s3)nnc12
InChIInChI=1S/C23H18N6O2S2/c1-2-11-28-21(31)14-7-3-5-9-17(14)29-22(28)26-27-23(29)32-13-18(30)15(12-24)20-25-16-8-4-6-10-19(16)33-20/h3-10,30H,2,11,13H2,1H3/b18-15-
InChIKeyIQJZWPIHABNSSM-SDXDJHTJSA-N
XLogP4.65
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile with MolForge

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Related Compounds

1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 135615709
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile
CID 135788651
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 135666950
1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493558
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]butanenitrile
CID 41153276
N-(2-cyanoethyl)-N-methyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40629971
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
CID 135568626
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135959689
N-(1,2-diphenylethyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 46814607
N-cyclopropyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493452

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile (CID 135959703) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile is CCCn1c(=O)c2ccccc2n2c(SC/C(O)=C(\C#N)c3nc4ccccc4s3)nnc12.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile?
The InChIKey is IQJZWPIHABNSSM-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H18N6O2S2/c1-2-11-28-21(31)14-7-3-5-9-17(14)29-22(28)26-27-23(29)32-13-18(30)15(12-24)20-25-16-8-4-6-10-19(16)33-20/h3-10,30H,2,11,13H2,1H3/b18-15-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile has a molecular weight of 474.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]but-2-enenitrile is sourced from PubChem (CID 135959703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).