tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid

C44H45N9O9S2 — CID 162164085

IUPACtert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)COc1cccc(C(=O)NN)c1.CC(C)(C)OC(=O)n1ncc2cc(N=C=S)ccc21.O=C(O)COc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1
InChIInChI=1S/C18H14N4O3S.C13H13N3O2S.C13H18N2O4/c23-16(24)10-25-15-3-1-2-11(7-15)17-21-22-18(26-17)20-14-5-4-12-8-19-9-13(12)6-14;1-13(2,3)18-12(17)16-11-5-4-10(14-8-19)6-9(11)7-15-16;1-13(2,3)19-11(16)8-18-10-6-4-5-9(7-10)12(17)15-14/h1-7,9H,8,10H2,(H,20,22)(H,23,24);4-7H,1-3H3;4-7H,8,14H2,1-3H3,(H,15,17)
InChIKeyZMWUPGYYJHRJGK-UHFFFAOYSA-N
MW908.03 g/mol
LogP7.91
Rot. Bonds11

About tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid

tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid (PubChem CID 162164085) has the molecular formula C44H45N9O9S2 and a molecular weight of 908.03 g/mol. Its IUPAC name is tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
PubChem CID162164085
Molecular FormulaC44H45N9O9S2
Molecular Weight908.03 g/mol
Exact Mass907.28
IUPAC Nametert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)COc1cccc(C(=O)NN)c1.CC(C)(C)OC(=O)n1ncc2cc(N=C=S)ccc21.O=C(O)COc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1
InChIInChI=1S/C18H14N4O3S.C13H13N3O2S.C13H18N2O4/c23-16(24)10-25-15-3-1-2-11(7-15)17-21-22-18(26-17)20-14-5-4-12-8-19-9-13(12)6-14;1-13(2,3)18-12(17)16-11-5-4-10(14-8-19)6-9(11)7-15-16;1-13(2,3)19-11(16)8-18-10-6-4-5-9(7-10)12(17)15-14/h1-7,9H,8,10H2,(H,20,22)(H,23,24);4-7H,1-3H3;4-7H,8,14H2,1-3H3,(H,15,17)
InChIKeyZMWUPGYYJHRJGK-UHFFFAOYSA-N
XLogP7.91
TPSA243.83 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.03
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]ethyl]phenyl]-3-methoxybenzamide
CID 122522498
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
N-(1H-indazol-5-yl)-5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine;1H-isoindol-5-yl thiocyanate;3-methoxybenzohydrazide
CID 160456359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid?
The IUPAC name of tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid (CID 162164085) is tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid?
The canonical SMILES for tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid is CC(C)(C)OC(=O)COc1cccc(C(=O)NN)c1.CC(C)(C)OC(=O)n1ncc2cc(N=C=S)ccc21.O=C(O)COc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.
What is the InChIKey of tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid?
The InChIKey is ZMWUPGYYJHRJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S.C13H13N3O2S.C13H18N2O4/c23-16(24)10-25-15-3-1-2-11(7-15)17-21-22-18(26-17)20-14-5-4-12-8-19-9-13(12)6-14;1-13(2,3)18-12(17)16-11-5-4-10(14-8-19)6-9(11)7-15-16;1-13(2,3)19-11(16)8-18-10-6-4-5-9(7-10)12(17)15-14/h1-7,9H,8,10H2,(H,20,22)(H,23,24);4-7H,1-3H3;4-7H,8,14H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid?
tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid has a molecular weight of 908.03 g/mol, XLogP of 7.91, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(hydrazinecarbonyl)phenoxy]acetate;tert-butyl 5-isothiocyanatoindazole-1-carboxylate;2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 162164085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).