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

C17H13N3O3S — CID 135369391

IUPAC6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESNCc1ccccc1Oc1ccc2c(c1)sc1ncc(C(=O)O)n12
InChIInChI=1S/C17H13N3O3S/c18-8-10-3-1-2-4-14(10)23-11-5-6-12-15(7-11)24-17-19-9-13(16(21)22)20(12)17/h1-7,9H,8,18H2,(H,21,22)
InChIKeyXLRGSCSKXHEUOG-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.50
Rot. Bonds4

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

6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (PubChem CID 135369391) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
PubChem CID135369391
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESNCc1ccccc1Oc1ccc2c(c1)sc1ncc(C(=O)O)n12
InChIInChI=1S/C17H13N3O3S/c18-8-10-3-1-2-4-14(10)23-11-5-6-12-15(7-11)24-17-19-9-13(16(21)22)20(12)17/h1-7,9H,8,18H2,(H,21,22)
InChIKeyXLRGSCSKXHEUOG-UHFFFAOYSA-N
XLogP3.50
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-6-[2-(hydroxymethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
CID 135369704
6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
CID 118395671
(2-naphthalen-2-yloxyphenyl)methanamine
CID 19627401
4-[2-(aminomethyl)phenoxy]benzamide
CID 28824744
[2-(3,4-dichlorophenoxy)phenyl]methanamine;hydrochloride
CID 19926666
5-[2-(aminomethyl)phenoxy]-1H-pyrimidin-2-one
CID 115029947
[2-[1-(2-methylpropyl)indazol-5-yl]oxyphenyl]methanamine
CID 71027778
2-methoxyethyl N-[6-[2-[[[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenoxy]imidazo[2,1-b][1,3]benzothiazol-1-yl]carbamate
CID 118395656
[2-[(2-phenoxyphenyl)methoxy]phenyl]methanamine
CID 150298277
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)pyrazol-5-yl]-3-[[2-[1-(ethoxymethyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyphenyl]methyl]urea
CID 129021130
[2-(3-bromophenoxy)phenyl]methanamine
CID 28966197

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The IUPAC name of 6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (CID 135369391) is 6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.
What is the SMILES notation for 6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The canonical SMILES for 6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is NCc1ccccc1Oc1ccc2c(c1)sc1ncc(C(=O)O)n12.
What is the InChIKey of 6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The InChIKey is XLRGSCSKXHEUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c18-8-10-3-1-2-4-14(10)23-11-5-6-12-15(7-11)24-17-19-9-13(16(21)22)20(12)17/h1-7,9H,8,18H2,(H,21,22).
What are the key properties of 6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid has a molecular weight of 339.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)phenoxy]imidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is sourced from PubChem (CID 135369391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).