3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one

C15H14ClNOS2 — CID 2817247

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Sc2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C15H14ClNOS2/c1-15(2)7-10(18)6-11(8-15)19-14-17-12-5-9(16)3-4-13(12)20-14/h3-6H,7-8H2,1-2H3
InChIKeyIORJOKCIHBBZIJ-UHFFFAOYSA-N
MW323.87 g/mol
LogP5.31
Rot. Bonds2

About 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one

3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 2817247) has the molecular formula C15H14ClNOS2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID2817247
Molecular FormulaC15H14ClNOS2
Molecular Weight323.87 g/mol
Exact Mass323.02
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Sc2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C15H14ClNOS2/c1-15(2)7-10(18)6-11(8-15)19-14-17-12-5-9(16)3-4-13(12)20-14/h3-6H,7-8H2,1-2H3
InChIKeyIORJOKCIHBBZIJ-UHFFFAOYSA-N
XLogP5.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.87
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one (CID 2817247) is 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Sc2nc3cc(Cl)ccc3s2)C1.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is IORJOKCIHBBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS2/c1-15(2)7-10(18)6-11(8-15)19-14-17-12-5-9(16)3-4-13(12)20-14/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 323.87 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 2817247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).