ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride

C20H20ClN3O6S — CID 90485620

IUPACethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)Cn1c(=O)sc2ccccc21)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C20H19N3O6S.ClH/c1-2-29-19(25)11-15(13-6-5-7-14(10-13)23(27)28)21-18(24)12-22-16-8-3-4-9-17(16)30-20(22)26;/h3-10,15H,2,11-12H2,1H3,(H,21,24);1H
InChIKeyXZCXLYULRSCRQJ-UHFFFAOYSA-N
MW465.92 g/mol
LogP3.20
Rot. Bonds8

About ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride

ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride (PubChem CID 90485620) has the molecular formula C20H20ClN3O6S and a molecular weight of 465.92 g/mol. Its IUPAC name is ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride
PubChem CID90485620
Molecular FormulaC20H20ClN3O6S
Molecular Weight465.92 g/mol
Exact Mass465.08
IUPAC Nameethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)Cn1c(=O)sc2ccccc21)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C20H19N3O6S.ClH/c1-2-29-19(25)11-15(13-6-5-7-14(10-13)23(27)28)21-18(24)12-22-16-8-3-4-9-17(16)30-20(22)26;/h3-10,15H,2,11-12H2,1H3,(H,21,24);1H
InChIKeyXZCXLYULRSCRQJ-UHFFFAOYSA-N
XLogP3.20
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 117071547
3-amino-N-[1-(3-nitrophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119952385
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 4664356
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 40857562
ethyl 2-[2-(2-chloro-5-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3502474
ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
CID 42584023
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride (CID 90485620) is ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride is CCOC(=O)CC(NC(=O)Cn1c(=O)sc2ccccc21)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride?
The InChIKey is XZCXLYULRSCRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S.ClH/c1-2-29-19(25)11-15(13-6-5-7-14(10-13)23(27)28)21-18(24)12-22-16-8-3-4-9-17(16)30-20(22)26;/h3-10,15H,2,11-12H2,1H3,(H,21,24);1H.
What are the key properties of ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride?
ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride has a molecular weight of 465.92 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 90485620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).