ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate

C25H22FN3O2S — CID 164843030

IUPACethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(/N=N/c4ccc(C(C)C)cc4)c(F)c3)sc2c1
InChIInChI=1S/C25H22FN3O2S/c1-4-31-25(30)18-8-12-22-23(14-18)32-24(27-22)17-7-11-21(20(26)13-17)29-28-19-9-5-16(6-10-19)15(2)3/h5-15H,4H2,1-3H3/b29-28+
InChIKeyQVVKTMDLUYPXMD-ZQHSETAFSA-N
MW447.54 g/mol
LogP7.82
Rot. Bonds6

About ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate

ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate (PubChem CID 164843030) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate
PubChem CID164843030
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Nameethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(/N=N/c4ccc(C(C)C)cc4)c(F)c3)sc2c1
InChIInChI=1S/C25H22FN3O2S/c1-4-31-25(30)18-8-12-22-23(14-18)32-24(27-22)17-7-11-21(20(26)13-17)29-28-19-9-5-16(6-10-19)15(2)3/h5-15H,4H2,1-3H3/b29-28+
InChIKeyQVVKTMDLUYPXMD-ZQHSETAFSA-N
XLogP7.82
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate (CID 164843030) is ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(-c3ccc(/N=N/c4ccc(C(C)C)cc4)c(F)c3)sc2c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is QVVKTMDLUYPXMD-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-4-31-25(30)18-8-12-22-23(14-18)32-24(27-22)17-7-11-21(20(26)13-17)29-28-19-9-5-16(6-10-19)15(2)3/h5-15H,4H2,1-3H3/b29-28+.
What are the key properties of ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-[(4-propan-2-ylphenyl)diazenyl]phenyl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 164843030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).