2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate

C21H24N2O6S — CID 143698448

IUPAC2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate
SMILESCOC(CN(Cc1ccccc1)C(=O)OCCc1ccc(O)c2[nH]c(=O)sc12)OC
InChIInChI=1S/C21H24N2O6S/c1-27-17(28-2)13-23(12-14-6-4-3-5-7-14)21(26)29-11-10-15-8-9-16(24)18-19(15)30-20(25)22-18/h3-9,17,24H,10-13H2,1-2H3,(H,22,25)
InChIKeyNNGCYDQSTOBVBM-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.10
Rot. Bonds9

About 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate

2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate (PubChem CID 143698448) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate.

Molecular Properties

Compound Name2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate
PubChem CID143698448
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate
SMILESCOC(CN(Cc1ccccc1)C(=O)OCCc1ccc(O)c2[nH]c(=O)sc12)OC
InChIInChI=1S/C21H24N2O6S/c1-27-17(28-2)13-23(12-14-6-4-3-5-7-14)21(26)29-11-10-15-8-9-16(24)18-19(15)30-20(25)22-18/h3-9,17,24H,10-13H2,1-2H3,(H,22,25)
InChIKeyNNGCYDQSTOBVBM-UHFFFAOYSA-N
XLogP3.10
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-[2-[(1-prop-2-enoylcycloheptyl)amino]ethyl]carbamate
CID 143698445
2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride
CID 67656978
benzyl N-[1-[cycloheptyl(prop-2-enoyl)amino]propan-2-yl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
CID 59263856
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethoxy)-N-propan-2-ylpropanamide
CID 56659408
7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride
CID 142718191
N-(2,2-dimethoxyethyl)-4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]benzamide
CID 69189849
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-6-(2-phenylethoxy)hexanamide
CID 10836291
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide
CID 69094555
3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide
CID 67319905
benzyl N-[2-[cyclohexyl-[3-[2-(3,5-difluorophenyl)ethylamino]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
CID 59263845
3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide
CID 67319358
3-[[(2S)-hexan-2-yl]-(2-phenylethyl)amino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 67317480

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate?
The IUPAC name of 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate (CID 143698448) is 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate.
What is the SMILES notation for 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate?
The canonical SMILES for 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate is COC(CN(Cc1ccccc1)C(=O)OCCc1ccc(O)c2[nH]c(=O)sc12)OC.
What is the InChIKey of 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate?
The InChIKey is NNGCYDQSTOBVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-27-17(28-2)13-23(12-14-6-4-3-5-7-14)21(26)29-11-10-15-8-9-16(24)18-19(15)30-20(25)22-18/h3-9,17,24H,10-13H2,1-2H3,(H,22,25).
What are the key properties of 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate?
2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate has a molecular weight of 432.50 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl N-benzyl-N-(2,2-dimethoxyethyl)carbamate is sourced from PubChem (CID 143698448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).