(2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol

C12H14BrN3O2S — CID 99778666

IUPAC(2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol
SMILESCc1ccc(Br)cc1-c1nnc(NC[C@@H](O)CO)s1
InChIInChI=1S/C12H14BrN3O2S/c1-7-2-3-8(13)4-10(7)11-15-16-12(19-11)14-5-9(18)6-17/h2-4,9,17-18H,5-6H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyHRPTWMOSEGQTGI-SECBINFHSA-N
MW344.23 g/mol
LogP2.04
Rot. Bonds5

About (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol

(2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol (PubChem CID 99778666) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol
PubChem CID99778666
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name(2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol
SMILESCc1ccc(Br)cc1-c1nnc(NC[C@@H](O)CO)s1
InChIInChI=1S/C12H14BrN3O2S/c1-7-2-3-8(13)4-10(7)11-15-16-12(19-11)14-5-9(18)6-17/h2-4,9,17-18H,5-6H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyHRPTWMOSEGQTGI-SECBINFHSA-N
XLogP2.04
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol?
The IUPAC name of (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol (CID 99778666) is (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol is Cc1ccc(Br)cc1-c1nnc(NC[C@@H](O)CO)s1.
What is the InChIKey of (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol?
The InChIKey is HRPTWMOSEGQTGI-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-7-2-3-8(13)4-10(7)11-15-16-12(19-11)14-5-9(18)6-17/h2-4,9,17-18H,5-6H2,1H3,(H,14,16)/t9-/m1/s1.
What are the key properties of (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol?
(2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol has a molecular weight of 344.23 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[5-(5-bromo-2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 99778666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).