methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate

C27H22FN5O3S — CID 24937870

IUPACmethyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)C(=O)Nc2nncs2)cc1
InChIInChI=1S/C27H22FN5O3S/c1-16(25(34)31-27-32-29-15-37-27)24(17-3-5-18(6-4-17)26(35)36-2)19-7-12-23-20(13-19)14-30-33(23)22-10-8-21(28)9-11-22/h3-16,24H,1-2H3,(H,31,32,34)
InChIKeyOLPJSAJOYDVTJV-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.21
Rot. Bonds7

About methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate

methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate (PubChem CID 24937870) has the molecular formula C27H22FN5O3S and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate
PubChem CID24937870
Molecular FormulaC27H22FN5O3S
Molecular Weight515.57 g/mol
Exact Mass515.14
IUPAC Namemethyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)C(=O)Nc2nncs2)cc1
InChIInChI=1S/C27H22FN5O3S/c1-16(25(34)31-27-32-29-15-37-27)24(17-3-5-18(6-4-17)26(35)36-2)19-7-12-23-20(13-19)14-30-33(23)22-10-8-21(28)9-11-22/h3-16,24H,1-2H3,(H,31,32,34)
InChIKeyOLPJSAJOYDVTJV-UHFFFAOYSA-N
XLogP5.21
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]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-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate?
The IUPAC name of methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate (CID 24937870) is methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate.
What is the SMILES notation for methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate?
The canonical SMILES for methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate is COC(=O)c1ccc(C(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)C(=O)Nc2nncs2)cc1.
What is the InChIKey of methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate?
The InChIKey is OLPJSAJOYDVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3S/c1-16(25(34)31-27-32-29-15-37-27)24(17-3-5-18(6-4-17)26(35)36-2)19-7-12-23-20(13-19)14-30-33(23)22-10-8-21(28)9-11-22/h3-16,24H,1-2H3,(H,31,32,34).
What are the key properties of methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate?
methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate has a molecular weight of 515.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]benzoate is sourced from PubChem (CID 24937870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).