2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid

C18H16N2O4S — CID 2811038

IUPAC2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)COCC(=O)O)cc3)sc2c1
InChIInChI=1S/C18H16N2O4S/c1-11-2-7-14-15(8-11)25-18(20-14)12-3-5-13(6-4-12)19-16(21)9-24-10-17(22)23/h2-8H,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyFDUBJRCBHWNMDO-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.31
Rot. Bonds6

About 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid

2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid (PubChem CID 2811038) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
PubChem CID2811038
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)COCC(=O)O)cc3)sc2c1
InChIInChI=1S/C18H16N2O4S/c1-11-2-7-14-15(8-11)25-18(20-14)12-3-5-13(6-4-12)19-16(21)9-24-10-17(22)23/h2-8H,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyFDUBJRCBHWNMDO-UHFFFAOYSA-N
XLogP3.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid (CID 2811038) is 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid is Cc1ccc2nc(-c3ccc(NC(=O)COCC(=O)O)cc3)sc2c1.
What is the InChIKey of 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid?
The InChIKey is FDUBJRCBHWNMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-2-7-14-15(8-11)25-18(20-14)12-3-5-13(6-4-12)19-16(21)9-24-10-17(22)23/h2-8H,9-10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid?
2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid has a molecular weight of 356.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 2811038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).