3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid

C22H24N2O3S — CID 73242246

IUPAC3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid
SMILESCCN(CCO)c1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C22H24N2O3S/c1-3-24(10-11-25)18-9-8-16(15(2)12-18)13-17(14-21(26)27)22-23-19-6-4-5-7-20(19)28-22/h4-9,12-13,25H,3,10-11,14H2,1-2H3,(H,26,27)
InChIKeyCSXNGPSATJGDAW-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.44
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid (PubChem CID 73242246) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid
PubChem CID73242246
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid
SMILESCCN(CCO)c1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C22H24N2O3S/c1-3-24(10-11-25)18-9-8-16(15(2)12-18)13-17(14-21(26)27)22-23-19-6-4-5-7-20(19)28-22/h4-9,12-13,25H,3,10-11,14H2,1-2H3,(H,26,27)
InChIKeyCSXNGPSATJGDAW-UHFFFAOYSA-N
XLogP4.44
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
CID 17422398
(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
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-nitrophenyl)but-3-enoic acid
CID 6179830
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
CID 135691156
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid
CID 51120147
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
CID 7939346
(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid
CID 44601517

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid (CID 73242246) is 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid is CCN(CCO)c1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid?
The InChIKey is CSXNGPSATJGDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-24(10-11-25)18-9-8-16(15(2)12-18)13-17(14-21(26)27)22-23-19-6-4-5-7-20(19)28-22/h4-9,12-13,25H,3,10-11,14H2,1-2H3,(H,26,27).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid has a molecular weight of 396.51 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid is sourced from PubChem (CID 73242246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).