tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate

C16H19BrN2O2S — CID 140529795

IUPACtert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate
SMILESCc1cc(C(C)C(=O)OC(C)(C)C)ccc1-c1nnc(Br)s1
InChIInChI=1S/C16H19BrN2O2S/c1-9-8-11(10(2)14(20)21-16(3,4)5)6-7-12(9)13-18-19-15(17)22-13/h6-8,10H,1-5H3
InChIKeyRHJWFDCIQZRSKE-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate

tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate (PubChem CID 140529795) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate
PubChem CID140529795
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Nametert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate
SMILESCc1cc(C(C)C(=O)OC(C)(C)C)ccc1-c1nnc(Br)s1
InChIInChI=1S/C16H19BrN2O2S/c1-9-8-11(10(2)14(20)21-16(3,4)5)6-7-12(9)13-18-19-15(17)22-13/h6-8,10H,1-5H3
InChIKeyRHJWFDCIQZRSKE-UHFFFAOYSA-N
XLogP4.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate?
The IUPAC name of tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate (CID 140529795) is tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate?
The canonical SMILES for tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate is Cc1cc(C(C)C(=O)OC(C)(C)C)ccc1-c1nnc(Br)s1.
What is the InChIKey of tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate?
The InChIKey is RHJWFDCIQZRSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-9-8-11(10(2)14(20)21-16(3,4)5)6-7-12(9)13-18-19-15(17)22-13/h6-8,10H,1-5H3.
What are the key properties of tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate?
tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate has a molecular weight of 383.31 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylphenyl]propanoate is sourced from PubChem (CID 140529795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).