methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate

C21H17FN4O3S — CID 30868554

IUPACmethyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C21H17FN4O3S/c1-29-20(28)15-8-6-14(7-9-15)19(27)26(13-12-25-11-3-10-23-25)21-24-18-16(22)4-2-5-17(18)30-21/h2-11H,12-13H2,1H3
InChIKeyBYRMEXREZBAOSY-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.77
Rot. Bonds6

About methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate

methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate (PubChem CID 30868554) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
PubChem CID30868554
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Namemethyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C21H17FN4O3S/c1-29-20(28)15-8-6-14(7-9-15)19(27)26(13-12-25-11-3-10-23-25)21-24-18-16(22)4-2-5-17(18)30-21/h2-11H,12-13H2,1H3
InChIKeyBYRMEXREZBAOSY-UHFFFAOYSA-N
XLogP3.77
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate 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 methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate (CID 30868554) is methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?
The InChIKey is BYRMEXREZBAOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-29-20(28)15-8-6-14(7-9-15)19(27)26(13-12-25-11-3-10-23-25)21-24-18-16(22)4-2-5-17(18)30-21/h2-11H,12-13H2,1H3.
What are the key properties of methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?
methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate has a molecular weight of 424.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate is sourced from PubChem (CID 30868554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).