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

C24H20N2O4S — CID 58470538

IUPAC2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)c1
InChIInChI=1S/C24H20N2O4S/c27-22(25-14-16-5-4-8-19(11-16)30-15-24(28)29)13-23-26-20-10-9-18(12-21(20)31-23)17-6-2-1-3-7-17/h1-12H,13-15H2,(H,25,27)(H,28,29)
InChIKeySEFWFESFJIWRSR-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.29
Rot. Bonds8

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

2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid (PubChem CID 58470538) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
PubChem CID58470538
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)c1
InChIInChI=1S/C24H20N2O4S/c27-22(25-14-16-5-4-8-19(11-16)30-15-24(28)29)13-23-26-20-10-9-18(12-21(20)31-23)17-6-2-1-3-7-17/h1-12H,13-15H2,(H,25,27)(H,28,29)
InChIKeySEFWFESFJIWRSR-UHFFFAOYSA-N
XLogP4.29
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 58470043
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470353
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
3-[[[2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]methyl]benzoic acid
CID 58470436
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
3-[[[2-(6-phenyl-[1,3]thiazolo[4,5-b]pyridin-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470590
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
4-[[[2-(5-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 58470399
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88894975

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid (CID 58470538) is 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)c1.
What is the InChIKey of 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is SEFWFESFJIWRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c27-22(25-14-16-5-4-8-19(11-16)30-15-24(28)29)13-23-26-20-10-9-18(12-21(20)31-23)17-6-2-1-3-7-17/h1-12H,13-15H2,(H,25,27)(H,28,29).
What are the key properties of 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 432.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 58470538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).