[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate

C18H16N2O4S — CID 4790320

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1O)c1nc2ccccc2s1
InChIInChI=1S/C18H16N2O4S/c1-2-20(18-19-13-8-4-6-10-15(13)25-18)16(22)11-24-17(23)12-7-3-5-9-14(12)21/h3-10,21H,2,11H2,1H3
InChIKeyJCHAAXUUDNXRDY-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.21
Rot. Bonds5

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 4790320) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID4790320
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1O)c1nc2ccccc2s1
InChIInChI=1S/C18H16N2O4S/c1-2-20(18-19-13-8-4-6-10-15(13)25-18)16(22)11-24-17(23)12-7-3-5-9-14(12)21/h3-10,21H,2,11H2,1H3
InChIKeyJCHAAXUUDNXRDY-UHFFFAOYSA-N
XLogP3.21
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 2-hydroxybenzoate
CID 2390727
2-[2-[(6-Nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 2554627
N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide
CID 3229425
2-[(6-Methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl 3-(benzoylamino)-3-phenylpropanoate
CID 5030787
Ethyl 2-[benzyl-[2-(2-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2416888
Methyl 5-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]-2-hydroxybenzoate
CID 16007235
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxybenzamide;hydrochloride
CID 16194658
2-Hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoic acid
CID 44416077
Methyl 2-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
CID 44416097
Methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoylamino]-2-hydroxybenzoate
CID 44416148
N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-methoxybenzamide
CID 2418726
N-2-(diethylamino)ethyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)o-anisamide
CID 7512031

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate (CID 4790320) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate is CCN(C(=O)COC(=O)c1ccccc1O)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is JCHAAXUUDNXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-2-20(18-19-13-8-4-6-10-15(13)25-18)16(22)11-24-17(23)12-7-3-5-9-14(12)21/h3-10,21H,2,11H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 356.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 4790320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).