2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid

C19H16N2O4S — CID 135369704

IUPAC2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESCCc1nc2sc3cc(Oc4ccccc4CO)ccc3n2c1C(=O)O
InChIInChI=1S/C19H16N2O4S/c1-2-13-17(18(23)24)21-14-8-7-12(9-16(14)26-19(21)20-13)25-15-6-4-3-5-11(15)10-22/h3-9,22H,2,10H2,1H3,(H,23,24)
InChIKeyNIMUPLBXVJNXCX-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.09
Rot. Bonds5

About 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid

2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (PubChem CID 135369704) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
PubChem CID135369704
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESCCc1nc2sc3cc(Oc4ccccc4CO)ccc3n2c1C(=O)O
InChIInChI=1S/C19H16N2O4S/c1-2-13-17(18(23)24)21-14-8-7-12(9-16(14)26-19(21)20-13)25-15-6-4-3-5-11(15)10-22/h3-9,22H,2,10H2,1H3,(H,23,24)
InChIKeyNIMUPLBXVJNXCX-UHFFFAOYSA-N
XLogP4.09
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The IUPAC name of 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (CID 135369704) is 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The canonical SMILES for 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is CCc1nc2sc3cc(Oc4ccccc4CO)ccc3n2c1C(=O)O.
What is the InChIKey of 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The InChIKey is NIMUPLBXVJNXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-2-13-17(18(23)24)21-14-8-7-12(9-16(14)26-19(21)20-13)25-15-6-4-3-5-11(15)10-22/h3-9,22H,2,10H2,1H3,(H,23,24).
What are the key properties of 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid has a molecular weight of 368.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is sourced from PubChem (CID 135369704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).