(2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol

C12H14N2O2S — CID 178069167

IUPAC(2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol
SMILESCc1ncsc1-c1ccc([C@@H](N)C(O)O)cc1
InChIInChI=1S/C12H14N2O2S/c1-7-11(17-6-14-7)9-4-2-8(3-5-9)10(13)12(15)16/h2-6,10,12,15-16H,13H2,1H3/t10-/m1/s1
InChIKeyZMBUWEKTOWTWRF-SNVBAGLBSA-N
MW250.32 g/mol
LogP1.43
Rot. Bonds3

About (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol

(2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol (PubChem CID 178069167) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol.

Molecular Properties

Compound Name(2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol
PubChem CID178069167
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol
SMILESCc1ncsc1-c1ccc([C@@H](N)C(O)O)cc1
InChIInChI=1S/C12H14N2O2S/c1-7-11(17-6-14-7)9-4-2-8(3-5-9)10(13)12(15)16/h2-6,10,12,15-16H,13H2,1H3/t10-/m1/s1
InChIKeyZMBUWEKTOWTWRF-SNVBAGLBSA-N
XLogP1.43
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate
CID 168909958
ethane;4-methyl-5-(4-methylphenyl)-1,3-thiazole
CID 156851577
(1S)-N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
CID 156873324
5-[4-[(2S)-but-3-en-2-yl]phenyl]-4-methyl-1,3-thiazole
CID 156886524
(3S)-N-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanamide
CID 154979709
[(1R)-2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
CID 174157567
formaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 163374182
[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;hydrochloride
CID 131801125
(3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide
CID 167039816
(2R)-2-hydroxy-1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155774612
2-(methylaminooxy)-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 176572970
(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethanamine
CID 168896537

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol?
The IUPAC name of (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol (CID 178069167) is (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol.
What is the SMILES notation for (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol?
The canonical SMILES for (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol is Cc1ncsc1-c1ccc([C@@H](N)C(O)O)cc1.
What is the InChIKey of (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol?
The InChIKey is ZMBUWEKTOWTWRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7-11(17-6-14-7)9-4-2-8(3-5-9)10(13)12(15)16/h2-6,10,12,15-16H,13H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol?
(2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol has a molecular weight of 250.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol is sourced from PubChem (CID 178069167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).