methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate

C17H12ClN5O2S — CID 134284996

IUPACmethyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)c1
InChIInChI=1S/C17H12ClN5O2S/c1-25-16(24)10-4-2-3-9(7-10)15-21-17(26-23-15)20-13-6-5-12-11(14(13)18)8-19-22-12/h2-8H,1H3,(H,19,22)(H,20,21,23)
InChIKeyVVKUKHZMMSNCJK-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.26
Rot. Bonds4

About methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate

methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate (PubChem CID 134284996) has the molecular formula C17H12ClN5O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate
PubChem CID134284996
Molecular FormulaC17H12ClN5O2S
Molecular Weight385.84 g/mol
Exact Mass385.04
IUPAC Namemethyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)c1
InChIInChI=1S/C17H12ClN5O2S/c1-25-16(24)10-4-2-3-9(7-10)15-21-17(26-23-15)20-13-6-5-12-11(14(13)18)8-19-22-12/h2-8H,1H3,(H,19,22)(H,20,21,23)
InChIKeyVVKUKHZMMSNCJK-UHFFFAOYSA-N
XLogP4.26
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 139481865
2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 139481726
N-(4-chloro-1H-indazol-5-yl)-3-(3-methylsulfonylphenyl)-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
CID 157412780
N-(4-chloro-1H-indazol-5-yl)-3-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-1,2,4-thiadiazol-5-amine;2,2,2-trifluoroacetic acid
CID 162330799
N-(4-chloro-1H-indazol-5-yl)-3-[3-(3-methyl-2H-imidazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine
CID 139465287
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxopyridine-3-carboxylic acid
CID 139481585
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-N,1-dimethyl-2-oxopyridine-3-carboxamide
CID 139481550
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-fluoro-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 159374831
2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenyl]-1-(3-methyltriazol-4-yl)ethanone;2,2,2-trifluoroacetic acid
CID 162248037
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid
CID 162336457
N-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-3-methylmorpholine-4-carboxamide
CID 139481607
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-2-methoxypyrimidine-5-carboxamide
CID 122522623

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate?
The IUPAC name of methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate (CID 134284996) is methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate is COC(=O)c1cccc(-c2nsc(Nc3ccc4[nH]ncc4c3Cl)n2)c1.
What is the InChIKey of methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate?
The InChIKey is VVKUKHZMMSNCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S/c1-25-16(24)10-4-2-3-9(7-10)15-21-17(26-23-15)20-13-6-5-12-11(14(13)18)8-19-22-12/h2-8H,1H3,(H,19,22)(H,20,21,23).
What are the key properties of methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate?
methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate has a molecular weight of 385.84 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]benzoate is sourced from PubChem (CID 134284996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).