3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid

C17H17N3O2S — CID 127265867

IUPAC3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid
SMILESCC(C)n1nccc1C=C(CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C17H17N3O2S/c1-11(2)20-13(7-8-18-20)9-12(10-16(21)22)17-19-14-5-3-4-6-15(14)23-17/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyHIJJWSVFEDKIGQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.09
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid (PubChem CID 127265867) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid
PubChem CID127265867
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid
SMILESCC(C)n1nccc1C=C(CC(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C17H17N3O2S/c1-11(2)20-13(7-8-18-20)9-12(10-16(21)22)17-19-14-5-3-4-6-15(14)23-17/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyHIJJWSVFEDKIGQ-UHFFFAOYSA-N
XLogP4.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 4198663
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
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
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(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
(Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid
CID 166242106
3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid
CID 4065751
(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-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 3963879

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid (CID 127265867) is 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid is CC(C)n1nccc1C=C(CC(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid?
The InChIKey is HIJJWSVFEDKIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11(2)20-13(7-8-18-20)9-12(10-16(21)22)17-19-14-5-3-4-6-15(14)23-17/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid has a molecular weight of 327.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid is sourced from PubChem (CID 127265867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).