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

C37H32N10O5S2 — CID 160896316

IUPAC3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane
SMILESC1CCOC1.COC(=O)c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.O=C(O)c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C17H13N5O2S.C16H11N5O2S.C4H8O/c1-24-16(23)11-4-2-3-10(7-11)15-21-22-17(25-15)19-13-5-6-14-12(8-13)9-18-20-14;22-15(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;1-2-4-5-3-1/h2-9H,1H3,(H,18,20)(H,19,22);1-8H,(H,17,19)(H,18,21)(H,22,23);1-4H2
InChIKeySOXOEOVVIGGDIJ-UHFFFAOYSA-N
MW760.86 g/mol
LogP7.93
Rot. Bonds8

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

3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane (PubChem CID 160896316) has the molecular formula C37H32N10O5S2 and a molecular weight of 760.86 g/mol. Its IUPAC name is 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane.

Molecular Properties

Compound Name3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane
PubChem CID160896316
Molecular FormulaC37H32N10O5S2
Molecular Weight760.86 g/mol
Exact Mass760.20
IUPAC Name3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane
SMILESC1CCOC1.COC(=O)c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.O=C(O)c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1
InChIInChI=1S/C17H13N5O2S.C16H11N5O2S.C4H8O/c1-24-16(23)11-4-2-3-10(7-11)15-21-22-17(25-15)19-13-5-6-14-12(8-13)9-18-20-14;22-15(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;1-2-4-5-3-1/h2-9H,1H3,(H,18,20)(H,19,22);1-8H,(H,17,19)(H,18,21)(H,22,23);1-4H2
InChIKeySOXOEOVVIGGDIJ-UHFFFAOYSA-N
XLogP7.93
TPSA205.81 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.86
LogP ≤ 57.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane with MolForge

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Related Compounds

3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 122507570
N-(1H-indazol-5-yl)-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine
CID 122507583
methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate
CID 122507443
3-acetamido-5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 122522665
(3-amino-2-hydroxypropoxy)methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate
CID 134398741
tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate
CID 157065735
tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate
CID 157106986
3-aminopropane-1,2-diol;N-(2,3-dihydroxypropyl)-3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzamide;3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 157742349
N-(2,3-dihydroxypropyl)-3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide;3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;3-(methylamino)propane-1,2-diol
CID 160112571

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane?
The IUPAC name of 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane (CID 160896316) is 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane.
What is the SMILES notation for 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane?
The canonical SMILES for 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane is C1CCOC1.COC(=O)c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c1.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;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane?
The InChIKey is SOXOEOVVIGGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S.C16H11N5O2S.C4H8O/c1-24-16(23)11-4-2-3-10(7-11)15-21-22-17(25-15)19-13-5-6-14-12(8-13)9-18-20-14;22-15(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;1-2-4-5-3-1/h2-9H,1H3,(H,18,20)(H,19,22);1-8H,(H,17,19)(H,18,21)(H,22,23);1-4H2.
What are the key properties of 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane?
3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane has a molecular weight of 760.86 g/mol, XLogP of 7.93, 8 rotatable bonds, 5 hydrogen bond donors, and 14 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;methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;oxolane is sourced from PubChem (CID 160896316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).