3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one

C11H10ClN3OS — CID 50994806

IUPAC3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one
SMILESNc1nnc(CCC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9(16)5-6-10-14-15-11(13)17-10/h1-4H,5-6H2,(H2,13,15)
InChIKeyWXAHVDHENCJMOQ-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.59
Rot. Bonds4

About 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one

3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one (PubChem CID 50994806) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one
PubChem CID50994806
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one
SMILESNc1nnc(CCC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9(16)5-6-10-14-15-11(13)17-10/h1-4H,5-6H2,(H2,13,15)
InChIKeyWXAHVDHENCJMOQ-UHFFFAOYSA-N
XLogP2.59
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one (CID 50994806) is 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one is Nc1nnc(CCC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one?
The InChIKey is WXAHVDHENCJMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9(16)5-6-10-14-15-11(13)17-10/h1-4H,5-6H2,(H2,13,15).
What are the key properties of 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one?
3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one has a molecular weight of 267.74 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 50994806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).