ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate

C16H19BrN2O3S — CID 17244792

IUPACethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCC(Br)C(=O)Nc1nc2ccc(C(=O)OCC)cc2s1
InChIInChI=1S/C16H19BrN2O3S/c1-3-5-6-11(17)14(20)19-16-18-12-8-7-10(9-13(12)23-16)15(21)22-4-2/h7-9,11H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyHTDQVTKNVBWWNF-UHFFFAOYSA-N
MW399.31 g/mol
LogP4.37
Rot. Bonds7

About ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 17244792) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID17244792
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Nameethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCC(Br)C(=O)Nc1nc2ccc(C(=O)OCC)cc2s1
InChIInChI=1S/C16H19BrN2O3S/c1-3-5-6-11(17)14(20)19-16-18-12-8-7-10(9-13(12)23-16)15(21)22-4-2/h7-9,11H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyHTDQVTKNVBWWNF-UHFFFAOYSA-N
XLogP4.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662840
(2R)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662837
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
CID 17244746
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate (CID 17244792) is ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate is CCCCC(Br)C(=O)Nc1nc2ccc(C(=O)OCC)cc2s1.
What is the InChIKey of ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is HTDQVTKNVBWWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-3-5-6-11(17)14(20)19-16-18-12-8-7-10(9-13(12)23-16)15(21)22-4-2/h7-9,11H,3-6H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 399.31 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17244792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).