[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone

C18H23N3O2S2 — CID 165435704

IUPAC[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(C)c2sc(N3CCC(C(=O)N4CCSCC4)C3)nc12
InChIInChI=1S/C18H23N3O2S2/c1-12-3-4-14(23-2)15-16(12)25-18(19-15)21-6-5-13(11-21)17(22)20-7-9-24-10-8-20/h3-4,13H,5-11H2,1-2H3
InChIKeyNUKMUJFKUBAUBR-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.02
Rot. Bonds3

About [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone

[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 165435704) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID165435704
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc(C)c2sc(N3CCC(C(=O)N4CCSCC4)C3)nc12
InChIInChI=1S/C18H23N3O2S2/c1-12-3-4-14(23-2)15-16(12)25-18(19-15)21-6-5-13(11-21)17(22)20-7-9-24-10-8-20/h3-4,13H,5-11H2,1-2H3
InChIKeyNUKMUJFKUBAUBR-UHFFFAOYSA-N
XLogP3.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603590
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 171705298
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 155976420
N-[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,2,2-trimethylpropanamide
CID 171691651
[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711
[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435526
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
4,7-dimethoxy-2-(4-thiomorpholin-4-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171335848
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540233

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone (CID 165435704) is [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone is COc1ccc(C)c2sc(N3CCC(C(=O)N4CCSCC4)C3)nc12.
What is the InChIKey of [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is NUKMUJFKUBAUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-12-3-4-14(23-2)15-16(12)25-18(19-15)21-6-5-13(11-21)17(22)20-7-9-24-10-8-20/h3-4,13H,5-11H2,1-2H3.
What are the key properties of [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
[1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 377.54 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 165435704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).