1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one

C11H10ClN3OS — CID 724683

IUPAC1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H10ClN3OS/c1-7(16)6-10-14-11(17-15-10)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyVRAZYDKVCRLSEA-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.07
Rot. Bonds4

About 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one

1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 724683) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID724683
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H10ClN3OS/c1-7(16)6-10-14-11(17-15-10)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyVRAZYDKVCRLSEA-UHFFFAOYSA-N
XLogP3.07
TPSA54.88 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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 724683) is 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is CC(=O)Cc1nsc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is VRAZYDKVCRLSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-7(16)6-10-14-11(17-15-10)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,13,14,15).
What are the key properties of 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 267.74 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloroanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 724683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).