(7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C12H12ClNOS — CID 15399242

IUPAC(7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESO=C1CC[C@]2(c3ccc(Cl)cc3)SCCN12
InChIInChI=1S/C12H12ClNOS/c13-10-3-1-9(2-4-10)12-6-5-11(15)14(12)7-8-16-12/h1-4H,5-8H2/t12-/m1/s1
InChIKeyVEGSAUDLLSXLHE-GFCCVEGCSA-N
MW253.75 g/mol
LogP2.86
Rot. Bonds1

About (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

(7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 15399242) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID15399242
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name(7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESO=C1CC[C@]2(c3ccc(Cl)cc3)SCCN12
InChIInChI=1S/C12H12ClNOS/c13-10-3-1-9(2-4-10)12-6-5-11(15)14(12)7-8-16-12/h1-4H,5-8H2/t12-/m1/s1
InChIKeyVEGSAUDLLSXLHE-GFCCVEGCSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 15399242) is (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is O=C1CC[C@]2(c3ccc(Cl)cc3)SCCN12.
What is the InChIKey of (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is VEGSAUDLLSXLHE-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12ClNOS/c13-10-3-1-9(2-4-10)12-6-5-11(15)14(12)7-8-16-12/h1-4H,5-8H2/t12-/m1/s1.
What are the key properties of (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
(7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 253.75 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-(4-chlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 15399242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).