3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid

C16H11N5O2S — CID 122507570

IUPAC3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C16H11N5O2S/c22-15(23)10-3-1-2-9(6-10)14-20-21-16(24-14)18-12-4-5-13-11(7-12)8-17-19-13/h1-8H,(H,17,19)(H,18,21)(H,22,23)
InChIKeyGMIXNOCNFTXOTP-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.52
Rot. Bonds4

About 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid

3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid (PubChem CID 122507570) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid
PubChem CID122507570
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C16H11N5O2S/c22-15(23)10-3-1-2-9(6-10)14-20-21-16(24-14)18-12-4-5-13-11(7-12)8-17-19-13/h1-8H,(H,17,19)(H,18,21)(H,22,23)
InChIKeyGMIXNOCNFTXOTP-UHFFFAOYSA-N
XLogP3.52
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 122507386
N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-4-(methylaminomethyl)benzamide
CID 122522830
2-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]pyrazol-1-yl]acetic acid
CID 122522515
N-[4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-3H-pyrrole-5-carboxamide
CID 148976599
6-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 137379434
N-(1H-indazol-5-yl)-5-(5-thiophen-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-amine
CID 122522773
5-(4-amino-2-pyridinyl)-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine;ethane
CID 145146553
5-(1H-indazol-5-ylsulfamoyl)thiophene-3-carboxylic acid
CID 39832395
3-(2,2-dimethylpropanoylamino)-N-(1H-indazol-5-yl)benzamide
CID 134037635
4-[(1H-indazol-5-ylamino)methyl]benzoic acid
CID 65347918
[3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 91012923
4-methoxy-N-[3-[5-[(4-methyl-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]benzamide
CID 145146561

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid (CID 122507570) is 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.
What is the InChIKey of 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid?
The InChIKey is GMIXNOCNFTXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c22-15(23)10-3-1-2-9(6-10)14-20-21-16(24-14)18-12-4-5-13-11(7-12)8-17-19-13/h1-8H,(H,17,19)(H,18,21)(H,22,23).
What are the key properties of 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid?
3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid has a molecular weight of 337.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid is sourced from PubChem (CID 122507570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).