2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate

C15H20N2O3S — CID 82549183

IUPAC2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCNc1nc2ccc(C(=O)OCCOCC)cc2s1
InChIInChI=1S/C15H20N2O3S/c1-3-7-16-15-17-12-6-5-11(10-13(12)21-15)14(18)20-9-8-19-4-2/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17)
InChIKeyBZTNAHRWZPLVTP-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.31
Rot. Bonds8

About 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate

2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 82549183) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID82549183
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCNc1nc2ccc(C(=O)OCCOCC)cc2s1
InChIInChI=1S/C15H20N2O3S/c1-3-7-16-15-17-12-6-5-11(10-13(12)21-15)14(18)20-9-8-19-4-2/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17)
InChIKeyBZTNAHRWZPLVTP-UHFFFAOYSA-N
XLogP3.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.31
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

butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746
2-propoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 65348498
ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
CID 82548458
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-[(2-methylphenyl)methylamino]-1,3-benzothiazole-6-carboxylate
CID 110827349
propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744
ethyl 2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110825430
6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
CID 79529020
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate (CID 82549183) is 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate is CCCNc1nc2ccc(C(=O)OCCOCC)cc2s1.
What is the InChIKey of 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is BZTNAHRWZPLVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-7-16-15-17-12-6-5-11(10-13(12)21-15)14(18)20-9-8-19-4-2/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate?
2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 82549183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).