3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride

C27H32ClN5O2S — CID 170841070

IUPAC3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride
SMILESCCOc1ccc2c(c1)SC(/N=N/c1ccc(NC(C)Cc3ccccc3)cc1)N2CCC(N)=O.Cl
InChIInChI=1S/C27H31N5O2S.ClH/c1-3-34-23-13-14-24-25(18-23)35-27(32(24)16-15-26(28)33)31-30-22-11-9-21(10-12-22)29-19(2)17-20-7-5-4-6-8-20;/h4-14,18-19,27,29H,3,15-17H2,1-2H3,(H2,28,33);1H/b31-30+;
InChIKeyLBLYXMIHIKRTRE-FJISBNMDSA-N
MW526.11 g/mol
LogP6.41
Rot. Bonds11

About 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride

3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride (PubChem CID 170841070) has the molecular formula C27H32ClN5O2S and a molecular weight of 526.11 g/mol. Its IUPAC name is 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride
PubChem CID170841070
Molecular FormulaC27H32ClN5O2S
Molecular Weight526.11 g/mol
Exact Mass525.20
IUPAC Name3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride
SMILESCCOc1ccc2c(c1)SC(/N=N/c1ccc(NC(C)Cc3ccccc3)cc1)N2CCC(N)=O.Cl
InChIInChI=1S/C27H31N5O2S.ClH/c1-3-34-23-13-14-24-25(18-23)35-27(32(24)16-15-26(28)33)31-30-22-11-9-21(10-12-22)29-19(2)17-20-7-5-4-6-8-20;/h4-14,18-19,27,29H,3,15-17H2,1-2H3,(H2,28,33);1H/b31-30+;
InChIKeyLBLYXMIHIKRTRE-FJISBNMDSA-N
XLogP6.41
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.11
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride 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 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride?
The IUPAC name of 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride (CID 170841070) is 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride.
What is the SMILES notation for 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride?
The canonical SMILES for 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride is CCOc1ccc2c(c1)SC(/N=N/c1ccc(NC(C)Cc3ccccc3)cc1)N2CCC(N)=O.Cl.
What is the InChIKey of 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride?
The InChIKey is LBLYXMIHIKRTRE-FJISBNMDSA-N. The full InChI is InChI=1S/C27H31N5O2S.ClH/c1-3-34-23-13-14-24-25(18-23)35-27(32(24)16-15-26(28)33)31-30-22-11-9-21(10-12-22)29-19(2)17-20-7-5-4-6-8-20;/h4-14,18-19,27,29H,3,15-17H2,1-2H3,(H2,28,33);1H/b31-30+;.
What are the key properties of 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride?
3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride has a molecular weight of 526.11 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethoxy-2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-2H-1,3-benzothiazol-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 170841070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).