ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

C13H20N2O3S — CID 113395648

IUPACethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(NCCOC)nc21
InChIInChI=1S/C13H20N2O3S/c1-3-18-12(16)9-5-4-6-10-11(9)15-13(19-10)14-7-8-17-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyHLXKYGAZHOIPCD-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.18
Rot. Bonds6

About ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 113395648) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID113395648
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(NCCOC)nc21
InChIInChI=1S/C13H20N2O3S/c1-3-18-12(16)9-5-4-6-10-11(9)15-13(19-10)14-7-8-17-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyHLXKYGAZHOIPCD-UHFFFAOYSA-N
XLogP2.18
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 12686067
2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 49657929
Ethyl 2-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 104287560
2-(2,2,2-Trifluoroethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104287561
Ethyl 2-[methyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 104288031
2-[Methyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104288032
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104288092
2-[Ethyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104288094
2-[Propyl(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104288106
Ethyl 2-(3,3,3-trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 104288649
2-(3,3,3-Trifluoropropylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104288650
2-[2-(2,2,2-Trifluoroethoxy)ethylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 104288805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 113395648) is ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is CCOC(=O)C1CCCc2sc(NCCOC)nc21.
What is the InChIKey of ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is HLXKYGAZHOIPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-18-12(16)9-5-4-6-10-11(9)15-13(19-10)14-7-8-17-2/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 113395648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).