2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid

C23H19NO3S — CID 18956577

IUPAC2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C23H19NO3S/c1-15(23(25)26)16-6-8-17(9-7-16)18-10-12-19(13-11-18)27-14-22-24-20-4-2-3-5-21(20)28-22/h2-13,15H,14H2,1H3,(H,25,26)
InChIKeyZHHFLGCPBRQAJX-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.73
Rot. Bonds6

About 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid

2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid (PubChem CID 18956577) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
PubChem CID18956577
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C23H19NO3S/c1-15(23(25)26)16-6-8-17(9-7-16)18-10-12-19(13-11-18)27-14-22-24-20-4-2-3-5-21(20)28-22/h2-13,15H,14H2,1H3,(H,25,26)
InChIKeyZHHFLGCPBRQAJX-UHFFFAOYSA-N
XLogP5.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
1-[1-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-fluorophenyl]ethyl]-1-hydroxyurea
CID 18956572
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801893
sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride
CID 173264134
1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630920
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 104630931
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pyridin-2-one
CID 139801837
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-phenylmethoxyphenoxy)acetyl]acetohydrazide
CID 24538886

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid (CID 18956577) is 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2ccc(OCc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid?
The InChIKey is ZHHFLGCPBRQAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-15(23(25)26)16-6-8-17(9-7-16)18-10-12-19(13-11-18)27-14-22-24-20-4-2-3-5-21(20)28-22/h2-13,15H,14H2,1H3,(H,25,26).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid?
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 389.48 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 18956577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).