[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid

C12H11N5O2S — CID 146279763

IUPAC[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid
SMILES[N-]=[N+]=N[C@@H](Cc1cccc(NC(=O)O)c1)c1nccs1
InChIInChI=1S/C12H11N5O2S/c13-17-16-10(11-14-4-5-20-11)7-8-2-1-3-9(6-8)15-12(18)19/h1-6,10,15H,7H2,(H,18,19)/t10-/m0/s1
InChIKeyGMYMXAYQJDPYIA-JTQLQIEISA-N
MW289.32 g/mol
LogP3.83
Rot. Bonds5

About [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid

[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid (PubChem CID 146279763) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid
PubChem CID146279763
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid
SMILES[N-]=[N+]=N[C@@H](Cc1cccc(NC(=O)O)c1)c1nccs1
InChIInChI=1S/C12H11N5O2S/c13-17-16-10(11-14-4-5-20-11)7-8-2-1-3-9(6-8)15-12(18)19/h1-6,10,15H,7H2,(H,18,19)/t10-/m0/s1
InChIKeyGMYMXAYQJDPYIA-JTQLQIEISA-N
XLogP3.83
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 75505012
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CID 82024303
1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 95314566
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1-benzyl-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 60545932
2-amino-3-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 119890751
[(4S)-2-methyl-5-phenyl-4-(1,3-thiazol-2-yl)pentan-2-yl]carbamic acid
CID 174840425
N-[3-[1-[2-(1,3-thiazol-2-yl)propylamino]ethyl]phenyl]acetamide
CID 104584995
ethene;[3-(isocyanatomethyl)phenyl]carbamic acid
CID 71439717
N-[1-(3-ethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299044
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 99697867

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid?
The IUPAC name of [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid (CID 146279763) is [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid?
The canonical SMILES for [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid is [N-]=[N+]=N[C@@H](Cc1cccc(NC(=O)O)c1)c1nccs1.
What is the InChIKey of [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid?
The InChIKey is GMYMXAYQJDPYIA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11N5O2S/c13-17-16-10(11-14-4-5-20-11)7-8-2-1-3-9(6-8)15-12(18)19/h1-6,10,15H,7H2,(H,18,19)/t10-/m0/s1.
What are the key properties of [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid?
[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid has a molecular weight of 289.32 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid is sourced from PubChem (CID 146279763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).