3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

C21H18N2O4S — CID 143975836

IUPAC3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2c(s1)=CC(c1ccoc1)CC=2)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4S/c24-19(22-11-13-2-1-3-15(8-13)21(25)26)10-20-23-17-5-4-14(9-18(17)28-20)16-6-7-27-12-16/h1-3,5-9,12,14H,4,10-11H2,(H,22,24)(H,25,26)
InChIKeyXGOYWMHUBSQYAA-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.04
Rot. Bonds6

About 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid

3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 143975836) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
PubChem CID143975836
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(Cc1nc2c(s1)=CC(c1ccoc1)CC=2)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4S/c24-19(22-11-13-2-1-3-15(8-13)21(25)26)10-20-23-17-5-4-14(9-18(17)28-20)16-6-7-27-12-16/h1-3,5-9,12,14H,4,10-11H2,(H,22,24)(H,25,26)
InChIKeyXGOYWMHUBSQYAA-UHFFFAOYSA-N
XLogP2.04
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 45376767
3-[(furan-3-carbonylamino)methyl]benzoic acid
CID 60894235
3-[[[2-(5-fluoro-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 143975868
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470590
3-[[[2-[6-(2-methylphenoxy)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470467
3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470436
3-[[[2-[5-(2-methylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 45376637
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid (CID 143975836) is 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is O=C(Cc1nc2c(s1)=CC(c1ccoc1)CC=2)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is XGOYWMHUBSQYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-19(22-11-13-2-1-3-15(8-13)21(25)26)10-20-23-17-5-4-14(9-18(17)28-20)16-6-7-27-12-16/h1-3,5-9,12,14H,4,10-11H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid?
3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[6-(furan-3-yl)-5,6-dihydro-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 143975836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).