ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate

C19H20N2O3S — CID 54342719

IUPACethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Nc2nc3ccccc3s2)c(O)c1C
InChIInChI=1S/C19H20N2O3S/c1-3-24-17(22)11-9-13-8-10-15(18(23)12(13)2)21-19-20-14-6-4-5-7-16(14)25-19/h4-8,10,23H,3,9,11H2,1-2H3,(H,20,21)
InChIKeyUADAESRMNIMROK-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.55
Rot. Bonds6

About ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate

ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate (PubChem CID 54342719) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate
PubChem CID54342719
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Nameethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Nc2nc3ccccc3s2)c(O)c1C
InChIInChI=1S/C19H20N2O3S/c1-3-24-17(22)11-9-13-8-10-15(18(23)12(13)2)21-19-20-14-6-4-5-7-16(14)25-19/h4-8,10,23H,3,9,11H2,1-2H3,(H,20,21)
InChIKeyUADAESRMNIMROK-UHFFFAOYSA-N
XLogP4.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

US10669246, Example 22
CID 138504657
2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504832
2-(1,3-Benzothiazol-2-ylamino)-5-(trifluoromethyl)phenol
CID 87736790
cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 162320870
(1S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 175468844
1-(Benzothiazolylamino) methyl-2-naphthol
CID 129855298
Ethyl 3-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-hydroxy-2-methylpropanoate
CID 18400063
[6-[(3-Hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634210
tert-butyl N-[6-[(3-hydroxynaphthalen-2-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate
CID 57098767
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate
CID 59021617
N-(1,3-benzothiazol-2-yl)-3-(3-hydroxyphenyl)-2,2-dimethyl-3-phenylpropanamide
CID 59232878
(1,1-dimethyl ethyl) N-(2-benzothiazolyl)-L-tyrosinate
CID 86594975

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate (CID 54342719) is ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate is CCOC(=O)CCc1ccc(Nc2nc3ccccc3s2)c(O)c1C.
What is the InChIKey of ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate?
The InChIKey is UADAESRMNIMROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-24-17(22)11-9-13-8-10-15(18(23)12(13)2)21-19-20-14-6-4-5-7-16(14)25-19/h4-8,10,23H,3,9,11H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate?
ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate has a molecular weight of 356.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate is sourced from PubChem (CID 54342719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).