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

C18H22ClN3O2S — CID 25163681

IUPAC3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC12CCC(=O)N1C(C(=O)N1CCN(c3cccc(Cl)c3)CC1)CS2
InChIInChI=1S/C18H22ClN3O2S/c1-18-6-5-16(23)22(18)15(12-25-18)17(24)21-9-7-20(8-10-21)14-4-2-3-13(19)11-14/h2-4,11,15H,5-10,12H2,1H3
InChIKeySQLCOTQUBNHWCM-UHFFFAOYSA-N
MW379.91 g/mol
LogP2.44
Rot. Bonds2

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

3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 25163681) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID25163681
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC12CCC(=O)N1C(C(=O)N1CCN(c3cccc(Cl)c3)CC1)CS2
InChIInChI=1S/C18H22ClN3O2S/c1-18-6-5-16(23)22(18)15(12-25-18)17(24)21-9-7-20(8-10-21)14-4-2-3-13(19)11-14/h2-4,11,15H,5-10,12H2,1H3
InChIKeySQLCOTQUBNHWCM-UHFFFAOYSA-N
XLogP2.44
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 25163681) is 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is CC12CCC(=O)N1C(C(=O)N1CCN(c3cccc(Cl)c3)CC1)CS2.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is SQLCOTQUBNHWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-18-6-5-16(23)22(18)15(12-25-18)17(24)21-9-7-20(8-10-21)14-4-2-3-13(19)11-14/h2-4,11,15H,5-10,12H2,1H3.
What are the key properties of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 379.91 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 25163681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).