tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate

C17H18BrN5O2S — CID 168627345

IUPACtert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2c(C=NNc3nc(N)cs3)cccc21
InChIInChI=1S/C17H18BrN5O2S/c1-17(2,3)25-16(24)23-8-11(18)14-10(5-4-6-12(14)23)7-20-22-15-21-13(19)9-26-15/h4-9H,19H2,1-3H3,(H,21,22)
InChIKeyADCYNYJIIPSMCB-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate

tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate (PubChem CID 168627345) has the molecular formula C17H18BrN5O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate
PubChem CID168627345
Molecular FormulaC17H18BrN5O2S
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC Nametert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Br)c2c(C=NNc3nc(N)cs3)cccc21
InChIInChI=1S/C17H18BrN5O2S/c1-17(2,3)25-16(24)23-8-11(18)14-10(5-4-6-12(14)23)7-20-22-15-21-13(19)9-26-15/h4-9H,19H2,1-3H3,(H,21,22)
InChIKeyADCYNYJIIPSMCB-UHFFFAOYSA-N
XLogP4.67
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate (CID 168627345) is tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Br)c2c(C=NNc3nc(N)cs3)cccc21.
What is the InChIKey of tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate?
The InChIKey is ADCYNYJIIPSMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2S/c1-17(2,3)25-16(24)23-8-11(18)14-10(5-4-6-12(14)23)7-20-22-15-21-13(19)9-26-15/h4-9H,19H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate?
tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate has a molecular weight of 436.34 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-3-bromoindole-1-carboxylate is sourced from PubChem (CID 168627345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).