3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid

C17H18N2O3S — CID 45376767

IUPAC3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2c(s1)CCCC2)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H18N2O3S/c20-15(9-16-19-13-6-1-2-7-14(13)23-16)18-10-11-4-3-5-12(8-11)17(21)22/h3-5,8H,1-2,6-7,9-10H2,(H,18,20)(H,21,22)
InChIKeyCNGVGLKLXIQAHZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.58
Rot. Bonds5

About 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid

3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 45376767) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
PubChem CID45376767
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2c(s1)CCCC2)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H18N2O3S/c20-15(9-16-19-13-6-1-2-7-14(13)23-16)18-10-11-4-3-5-12(8-11)17(21)22/h3-5,8H,1-2,6-7,9-10H2,(H,18,20)(H,21,22)
InChIKeyCNGVGLKLXIQAHZ-UHFFFAOYSA-N
XLogP2.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoate
CID 58470192
3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 143975868
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470590
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470436
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 45376637
(3R)-3-pyridin-2-yl-3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 97284754
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 143975836
3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470467
3-[(butanoylamino)methyl]benzoic acid
CID 60895851

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid (CID 45376767) is 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid is O=C(Cc1nc2c(s1)CCCC2)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is CNGVGLKLXIQAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-15(9-16-19-13-6-1-2-7-14(13)23-16)18-10-11-4-3-5-12(8-11)17(21)22/h3-5,8H,1-2,6-7,9-10H2,(H,18,20)(H,21,22).
What are the key properties of 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid?
3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 330.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45376767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).