tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate

C16H18N4O3S — CID 144872049

IUPACtert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc(NO)s2)c2cc(N)ccc21
InChIInChI=1S/C16H18N4O3S/c1-16(2,3)23-15(21)20-8-11(13-7-18-14(19-22)24-13)10-6-9(17)4-5-12(10)20/h4-8,22H,17H2,1-3H3,(H,18,19)
InChIKeyJZFLVYUUQWWPPE-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate

tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate (PubChem CID 144872049) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate
PubChem CID144872049
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Nametert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc(NO)s2)c2cc(N)ccc21
InChIInChI=1S/C16H18N4O3S/c1-16(2,3)23-15(21)20-8-11(13-7-18-14(19-22)24-13)10-6-9(17)4-5-12(10)20/h4-8,22H,17H2,1-3H3,(H,18,19)
InChIKeyJZFLVYUUQWWPPE-UHFFFAOYSA-N
XLogP3.93
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-(2-methyl-1,3-oxazol-5-yl)indole-1-carboxylate
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tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
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tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
CID 59334887
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
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dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
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tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
CID 156694217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate (CID 144872049) is tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cnc(NO)s2)c2cc(N)ccc21.
What is the InChIKey of tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate?
The InChIKey is JZFLVYUUQWWPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-16(2,3)23-15(21)20-8-11(13-7-18-14(19-22)24-13)10-6-9(17)4-5-12(10)20/h4-8,22H,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate?
tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 3.93, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3-[2-(hydroxyamino)-1,3-thiazol-5-yl]indole-1-carboxylate is sourced from PubChem (CID 144872049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).