(1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol

C7H12N2O2S — CID 10607650

IUPAC(1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol
SMILESC[C@@H](O)[C@H](N)[C@H](O)c1nccs1
InChIInChI=1S/C7H12N2O2S/c1-4(10)5(8)6(11)7-9-2-3-12-7/h2-6,10-11H,8H2,1H3/t4-,5+,6+/m1/s1
InChIKeyBVGCZQXGCDFVDR-SRQIZXRXSA-N
MW188.25 g/mol
LogP-0.12
Rot. Bonds3

About (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol

(1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol (PubChem CID 10607650) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol
PubChem CID10607650
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name(1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol
SMILESC[C@@H](O)[C@H](N)[C@H](O)c1nccs1
InChIInChI=1S/C7H12N2O2S/c1-4(10)5(8)6(11)7-9-2-3-12-7/h2-6,10-11H,8H2,1H3/t4-,5+,6+/m1/s1
InChIKeyBVGCZQXGCDFVDR-SRQIZXRXSA-N
XLogP-0.12
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3R)-2-amino-3-hydroxy-3-(1,3-thiazol-2-yl)propanoate
CID 23243531
2-(1-iodoethyl)-1,3-thiazole
CID 89231680
(1R)-2-amino-3-phenyl-1-(1,3-thiazol-2-yl)propan-1-ol
CID 70041725
hydroxysulfanyl(1,3-thiazol-2-yl)methanamine
CID 143542329
(1S)-2-amino-1-(1,3-thiazol-2-yl)ethanol
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(2S)-2-amino-2-(1,3-thiazol-2-yl)ethanol
CID 96733513
ethane;1-(1,3-thiazol-2-yl)propan-1-amine
CID 170585159
1-(1,3-thiazol-2-yl)butane-1,2,4-triol
CID 171871689
1-(1,3-thiazol-2-yl)ethyl nitrate
CID 11321243
(2R)-2-amino-2-(1,3-thiazol-2-yl)acetic acid
CID 22823511
2-(3-methylimidazol-4-yl)-1,2-bis(1,3-thiazol-2-yl)ethanol
CID 57057171
methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate
CID 171894979

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol?
The IUPAC name of (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol (CID 10607650) is (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol.
What is the SMILES notation for (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol?
The canonical SMILES for (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol is C[C@@H](O)[C@H](N)[C@H](O)c1nccs1.
What is the InChIKey of (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol?
The InChIKey is BVGCZQXGCDFVDR-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-4(10)5(8)6(11)7-9-2-3-12-7/h2-6,10-11H,8H2,1H3/t4-,5+,6+/m1/s1.
What are the key properties of (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol?
(1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol has a molecular weight of 188.25 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol is sourced from PubChem (CID 10607650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).