tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate

C21H19ClN6O4S — CID 122522583

IUPACtert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H19ClN6O4S/c1-21(2,3)32-17(29)8-11-6-12(9-13(7-11)28(30)31)19-26-27-20(33-19)24-16-5-4-15-14(18(16)22)10-23-25-15/h4-7,9-10H,8H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyPOYWDMUJJVUDII-UHFFFAOYSA-N
MW486.94 g/mol
LogP5.27
Rot. Bonds6

About tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate

tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate (PubChem CID 122522583) has the molecular formula C21H19ClN6O4S and a molecular weight of 486.94 g/mol. Its IUPAC name is tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate
PubChem CID122522583
Molecular FormulaC21H19ClN6O4S
Molecular Weight486.94 g/mol
Exact Mass486.09
IUPAC Nametert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H19ClN6O4S/c1-21(2,3)32-17(29)8-11-6-12(9-13(7-11)28(30)31)19-26-27-20(33-19)24-16-5-4-15-14(18(16)22)10-23-25-15/h4-7,9-10H,8H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyPOYWDMUJJVUDII-UHFFFAOYSA-N
XLogP5.27
TPSA135.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.94
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate?
The IUPAC name of tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate (CID 122522583) is tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate is CC(C)(C)OC(=O)Cc1cc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate?
The InChIKey is POYWDMUJJVUDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O4S/c1-21(2,3)32-17(29)8-11-6-12(9-13(7-11)28(30)31)19-26-27-20(33-19)24-16-5-4-15-14(18(16)22)10-23-25-15/h4-7,9-10H,8H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate?
tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate has a molecular weight of 486.94 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-nitrophenyl]acetate is sourced from PubChem (CID 122522583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).