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

C12H11N5O2S — CID 175092655

IUPAC[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate
SMILES[N-]=[N+]=N[C@@H](Cc1cccc(OC(N)=O)c1)c1nccs1
InChIInChI=1S/C12H11N5O2S/c13-12(18)19-9-3-1-2-8(6-9)7-10(16-17-14)11-15-4-5-20-11/h1-6,10H,7H2,(H2,13,18)/t10-/m0/s1
InChIKeySFJWNOXWBXBRJD-JTQLQIEISA-N
MW289.32 g/mol
LogP3.19
Rot. Bonds5

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

[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate (PubChem CID 175092655) 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] carbamate.

Molecular Properties

Compound Name[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate
PubChem CID175092655
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate
SMILES[N-]=[N+]=N[C@@H](Cc1cccc(OC(N)=O)c1)c1nccs1
InChIInChI=1S/C12H11N5O2S/c13-12(18)19-9-3-1-2-8(6-9)7-10(16-17-14)11-15-4-5-20-11/h1-6,10H,7H2,(H2,13,18)/t10-/m0/s1
InChIKeySFJWNOXWBXBRJD-JTQLQIEISA-N
XLogP3.19
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl]carbamic acid
CID 146279763
3-(3-chlorophenyl)-2-(1,3-thiazol-2-yl)propanal
CID 82024303
methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate
CID 10364901
2-(3-methoxyanilino)-2-(1,3-thiazol-2-yl)acetamide
CID 113373008
(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethanol
CID 154527868
N-[(3-ethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63612191
(6-thiophen-2-yl-3-pyridinyl) carbamate
CID 139580211
2-amino-3-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 119890751
1-(3-methoxyphenyl)-N-propyl-3-(1,3-thiazol-2-yl)propan-2-amine
CID 79824474
[3-[3-[4-chloro-N-(1,3-thiazol-2-yl)anilino]-3-oxopropyl]phenyl] butanoate
CID 123698364
butane;pyridin-3-yl carbamate
CID 69137647
(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethanamine
CID 10375649

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate?
The IUPAC name of [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate (CID 175092655) is [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate.
What is the SMILES notation for [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate?
The canonical SMILES for [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate is [N-]=[N+]=N[C@@H](Cc1cccc(OC(N)=O)c1)c1nccs1.
What is the InChIKey of [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate?
The InChIKey is SFJWNOXWBXBRJD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11N5O2S/c13-12(18)19-9-3-1-2-8(6-9)7-10(16-17-14)11-15-4-5-20-11/h1-6,10H,7H2,(H2,13,18)/t10-/m0/s1.
What are the key properties of [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate?
[3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate has a molecular weight of 289.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-azido-2-(1,3-thiazol-2-yl)ethyl]phenyl] carbamate is sourced from PubChem (CID 175092655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).