ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate

C26H31BrN2O5S — CID 86594978

IUPACethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H31BrN2O5S/c1-5-32-23(30)7-6-14-33-19-11-8-17(9-12-19)15-21(24(31)34-26(2,3)4)29-25-28-20-13-10-18(27)16-22(20)35-25/h8-13,16,21H,5-7,14-15H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyKLNVSYWPTJLBQM-NRFANRHFSA-N
MW563.51 g/mol
LogP6.15
Rot. Bonds11

About ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate

ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate (PubChem CID 86594978) has the molecular formula C26H31BrN2O5S and a molecular weight of 563.51 g/mol. Its IUPAC name is ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate
PubChem CID86594978
Molecular FormulaC26H31BrN2O5S
Molecular Weight563.51 g/mol
Exact Mass562.11
IUPAC Nameethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H31BrN2O5S/c1-5-32-23(30)7-6-14-33-19-11-8-17(9-12-19)15-21(24(31)34-26(2,3)4)29-25-28-20-13-10-18(27)16-22(20)35-25/h8-13,16,21H,5-7,14-15H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyKLNVSYWPTJLBQM-NRFANRHFSA-N
XLogP6.15
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate 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 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate (CID 86594978) is ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate?
The InChIKey is KLNVSYWPTJLBQM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31BrN2O5S/c1-5-32-23(30)7-6-14-33-19-11-8-17(9-12-19)15-21(24(31)34-26(2,3)4)29-25-28-20-13-10-18(27)16-22(20)35-25/h8-13,16,21H,5-7,14-15H2,1-4H3,(H,28,29)/t21-/m0/s1.
What are the key properties of ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate?
ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate has a molecular weight of 563.51 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]butanoate is sourced from PubChem (CID 86594978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).