ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate

C18H17BrN2O2S — CID 10363895

IUPACethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Br)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C18H17BrN2O2S/c1-2-23-17(22)15(11-12-7-9-13(19)10-8-12)21-18-20-14-5-3-4-6-16(14)24-18/h3-10,15H,2,11H2,1H3,(H,20,21)
InChIKeyHPISIEUFMKZFTD-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.65
Rot. Bonds6

About ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate

ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate (PubChem CID 10363895) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate
PubChem CID10363895
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Br)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C18H17BrN2O2S/c1-2-23-17(22)15(11-12-7-9-13(19)10-8-12)21-18-20-14-5-3-4-6-16(14)24-18/h3-10,15H,2,11H2,1H3,(H,20,21)
InChIKeyHPISIEUFMKZFTD-UHFFFAOYSA-N
XLogP4.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate (CID 10363895) is ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate is CCOC(=O)C(Cc1ccc(Br)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate?
The InChIKey is HPISIEUFMKZFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-2-23-17(22)15(11-12-7-9-13(19)10-8-12)21-18-20-14-5-3-4-6-16(14)24-18/h3-10,15H,2,11H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate?
ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate has a molecular weight of 405.32 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylamino)-3-(4-bromophenyl)propanoate is sourced from PubChem (CID 10363895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).