3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid

C23H18N2O3S — CID 45376635

IUPAC3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N2O3S/c26-21(24-14-15-5-4-8-18(11-15)23(27)28)13-22-25-19-10-9-17(12-20(19)29-22)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,24,26)(H,27,28)
InChIKeyMCMPPHVKCGQGIT-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.52
Rot. Bonds6

About 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid

3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 45376635) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
PubChem CID45376635
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H18N2O3S/c26-21(24-14-15-5-4-8-18(11-15)23(27)28)13-22-25-19-10-9-17(12-20(19)29-22)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,24,26)(H,27,28)
InChIKeyMCMPPHVKCGQGIT-UHFFFAOYSA-N
XLogP4.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid (CID 45376635) is 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid is O=C(Cc1nc2ccc(-c3ccccc3)cc2s1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is MCMPPHVKCGQGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c26-21(24-14-15-5-4-8-18(11-15)23(27)28)13-22-25-19-10-9-17(12-20(19)29-22)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,24,26)(H,27,28).
What are the key properties of 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 402.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45376635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).