tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride

C70H71ClN14O16S4 — CID 157399519

IUPACtert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(N)c2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2)s1.O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cl
InChIInChI=1S/C35H35N7O8S2.C25H28N6O4S.C10H8ClNO4S/c1-34(2,3)49-32(45)41(24-14-15-27-22(19-24)20-36-42(27)33(46)50-35(4,5)6)31-38-37-28(51-31)21-10-9-11-23(18-21)39-52(47,48)17-16-40-29(43)25-12-7-8-13-26(25)30(40)44;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h7-15,18-20,39H,16-17H2,1-6H3;7-14H,26H2,1-6H3;1-4H,5-6H2
InChIKeyBMZBFNFPZKKDBY-UHFFFAOYSA-N
MW1528.14 g/mol
LogP13.29
Rot. Bonds14

About tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride

tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride (PubChem CID 157399519) has the molecular formula C70H71ClN14O16S4 and a molecular weight of 1528.14 g/mol. Its IUPAC name is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride
PubChem CID157399519
Molecular FormulaC70H71ClN14O16S4
Molecular Weight1528.14 g/mol
Exact Mass1526.37
IUPAC Nametert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(N)c2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2)s1.O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cl
InChIInChI=1S/C35H35N7O8S2.C25H28N6O4S.C10H8ClNO4S/c1-34(2,3)49-32(45)41(24-14-15-27-22(19-24)20-36-42(27)33(46)50-35(4,5)6)31-38-37-28(51-31)21-10-9-11-23(18-21)39-52(47,48)17-16-40-29(43)25-12-7-8-13-26(25)30(40)44;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h7-15,18-20,39H,16-17H2,1-6H3;7-14H,26H2,1-6H3;1-4H,5-6H2
InChIKeyBMZBFNFPZKKDBY-UHFFFAOYSA-N
XLogP13.29
TPSA379.97 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.14
LogP ≤ 513.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride with MolForge

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Related Compounds

Tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 122507430
5-[[5-[3-[2-(1,3-Dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid
CID 122507624
Tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 145146632
tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
CID 157265044
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 159094715
Tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 161042880
Tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 161280401
Tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;oxolane;hydrate
CID 161433890
tert-butyl 5-[[5-[3-(methanesulfonamido)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]methanesulfonamide
CID 162004999
2-amino-N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide;tert-butyl 5-[[5-[3-(2-aminoethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162139947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride?
The IUPAC name of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride (CID 157399519) is tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride.
What is the SMILES notation for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride?
The canonical SMILES for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride is CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(N)c2)s1.CC(C)(C)OC(=O)N(c1ccc2c(cnn2C(=O)OC(C)(C)C)c1)c1nnc(-c2cccc(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c2)s1.O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride?
The InChIKey is BMZBFNFPZKKDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O8S2.C25H28N6O4S.C10H8ClNO4S/c1-34(2,3)49-32(45)41(24-14-15-27-22(19-24)20-36-42(27)33(46)50-35(4,5)6)31-38-37-28(51-31)21-10-9-11-23(18-21)39-52(47,48)17-16-40-29(43)25-12-7-8-13-26(25)30(40)44;1-24(2,3)34-22(32)30(21-29-28-20(36-21)15-8-7-9-17(26)12-15)18-10-11-19-16(13-18)14-27-31(19)23(33)35-25(4,5)6;11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h7-15,18-20,39H,16-17H2,1-6H3;7-14H,26H2,1-6H3;1-4H,5-6H2.
What are the key properties of tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride?
tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride has a molecular weight of 1528.14 g/mol, XLogP of 13.29, 14 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl 5-[[5-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride is sourced from PubChem (CID 157399519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).