(Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid

C17H16N4O2S — CID 166242106

IUPAC(Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid
SMILESO=C(O)C/C(=C/c1cn(C2CCC2)nn1)c1nc2ccccc2s1
InChIInChI=1S/C17H16N4O2S/c22-16(23)9-11(17-18-14-6-1-2-7-15(14)24-17)8-12-10-21(20-19-12)13-4-3-5-13/h1-2,6-8,10,13H,3-5,9H2,(H,22,23)/b11-8-
InChIKeyFFXDENRAGZAOOE-FLIBITNWSA-N
MW340.41 g/mol
LogP3.63
Rot. Bonds5

About (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid

(Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid (PubChem CID 166242106) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid
PubChem CID166242106
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid
SMILESO=C(O)C/C(=C/c1cn(C2CCC2)nn1)c1nc2ccccc2s1
InChIInChI=1S/C17H16N4O2S/c22-16(23)9-11(17-18-14-6-1-2-7-15(14)24-17)8-12-10-21(20-19-12)13-4-3-5-13/h1-2,6-8,10,13H,3-5,9H2,(H,22,23)/b11-8-
InChIKeyFFXDENRAGZAOOE-FLIBITNWSA-N
XLogP3.63
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid
CID 51120147
3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 4198663
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
CID 135691156
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid
CID 127265867
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
CID 6179830
(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid
CID 44601517
(E)-3-(1,3-benzothiazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9030732
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid?
The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid (CID 166242106) is (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid.
What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid?
The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid is O=C(O)C/C(=C/c1cn(C2CCC2)nn1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid?
The InChIKey is FFXDENRAGZAOOE-FLIBITNWSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-16(23)9-11(17-18-14-6-1-2-7-15(14)24-17)8-12-10-21(20-19-12)13-4-3-5-13/h1-2,6-8,10,13H,3-5,9H2,(H,22,23)/b11-8-.
What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid?
(Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid has a molecular weight of 340.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid is sourced from PubChem (CID 166242106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).