3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid

C22H23NO4S — CID 4787382

IUPAC3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid
SMILESCCCOc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C22H23NO4S/c1-3-11-27-18-10-9-15(13-19(18)26-4-2)12-16(14-21(24)25)22-23-17-7-5-6-8-20(17)28-22/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,25)
InChIKeyNSXVKFQIHAUUQX-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.50
Rot. Bonds9

About 3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid (PubChem CID 4787382) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid
PubChem CID4787382
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid
SMILESCCCOc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C22H23NO4S/c1-3-11-27-18-10-9-15(13-19(18)26-4-2)12-16(14-21(24)25)22-23-17-7-5-6-8-20(17)28-22/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,25)
InChIKeyNSXVKFQIHAUUQX-UHFFFAOYSA-N
XLogP5.50
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Jnj-26993135
CID 11245596
GW-610
CID 6712941
2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
2-[(1S)-5-{3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10005763
2-[(1S)-5-{3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10368444
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
2-(3-Methoxyphenyl)-1,3-benzothiazole
CID 833673
4-(1,3-Benzothiazol-2-yl)-2-ethoxyphenol
CID 233994
3-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445
2-(3,4-Dimethoxyphenyl)benzothiazole
CID 241105
5-Fluoro-2-(3-hydroxy-4-methoxyphenyl)benzothiazole
CID 404992

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid (CID 4787382) is 3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid is CCCOc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1OCC.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid?
The InChIKey is NSXVKFQIHAUUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-3-11-27-18-10-9-15(13-19(18)26-4-2)12-16(14-21(24)25)22-23-17-7-5-6-8-20(17)28-22/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid has a molecular weight of 397.50 g/mol, XLogP of 5.50, 9 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-(3-ethoxy-4-propoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 4787382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).