[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid

C11H15BrN2O4S — CID 126720458

IUPAC[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid
SMILESC[C@H]1C[C@@H](CO)[C@](NC(=O)O)(c2nc(Br)cs2)CO1
InChIInChI=1S/C11H15BrN2O4S/c1-6-2-7(3-15)11(5-18-6,14-10(16)17)9-13-8(12)4-19-9/h4,6-7,14-15H,2-3,5H2,1H3,(H,16,17)/t6-,7-,11-/m0/s1
InChIKeyWIGWVLZRCJWGAD-HFJPGXAFSA-N
MW351.22 g/mol
LogP1.79
Rot. Bonds3

About [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid

[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid (PubChem CID 126720458) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid
PubChem CID126720458
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid
SMILESC[C@H]1C[C@@H](CO)[C@](NC(=O)O)(c2nc(Br)cs2)CO1
InChIInChI=1S/C11H15BrN2O4S/c1-6-2-7(3-15)11(5-18-6,14-10(16)17)9-13-8(12)4-19-9/h4,6-7,14-15H,2-3,5H2,1H3,(H,16,17)/t6-,7-,11-/m0/s1
InChIKeyWIGWVLZRCJWGAD-HFJPGXAFSA-N
XLogP1.79
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid?
The IUPAC name of [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid (CID 126720458) is [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid is C[C@H]1C[C@@H](CO)[C@](NC(=O)O)(c2nc(Br)cs2)CO1.
What is the InChIKey of [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid?
The InChIKey is WIGWVLZRCJWGAD-HFJPGXAFSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-6-2-7(3-15)11(5-18-6,14-10(16)17)9-13-8(12)4-19-9/h4,6-7,14-15H,2-3,5H2,1H3,(H,16,17)/t6-,7-,11-/m0/s1.
What are the key properties of [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid?
[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid has a molecular weight of 351.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid is sourced from PubChem (CID 126720458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).