3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione

C17H14ClNO2S — CID 66742719

IUPAC3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)C1c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H14ClNO2S/c18-12-5-3-9(4-6-12)17-19-13(8-22-17)14-15(20)10-1-2-11(7-10)16(14)21/h3-6,8,10-11,14H,1-2,7H2
InChIKeyAYDLJFVGILMHMF-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.12
Rot. Bonds2

About 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione

3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 66742719) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID66742719
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)C1c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H14ClNO2S/c18-12-5-3-9(4-6-12)17-19-13(8-22-17)14-15(20)10-1-2-11(7-10)16(14)21/h3-6,8,10-11,14H,1-2,7H2
InChIKeyAYDLJFVGILMHMF-UHFFFAOYSA-N
XLogP4.12
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione (CID 66742719) is 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)C1c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is AYDLJFVGILMHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c18-12-5-3-9(4-6-12)17-19-13(8-22-17)14-15(20)10-1-2-11(7-10)16(14)21/h3-6,8,10-11,14H,1-2,7H2.
What are the key properties of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 331.82 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 66742719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).