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

C16H19N3OS2 — CID 165435526

IUPAC[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCN(c2nc3ccccc3s2)C1)N1CCSCC1
InChIInChI=1S/C16H19N3OS2/c20-15(18-7-9-21-10-8-18)12-5-6-19(11-12)16-17-13-3-1-2-4-14(13)22-16/h1-4,12H,5-11H2
InChIKeyXMMWHJHXRRNZET-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.70
Rot. Bonds2

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

[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 165435526) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID165435526
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CCN(c2nc3ccccc3s2)C1)N1CCSCC1
InChIInChI=1S/C16H19N3OS2/c20-15(18-7-9-21-10-8-18)12-5-6-19(11-12)16-17-13-3-1-2-4-14(13)22-16/h1-4,12H,5-11H2
InChIKeyXMMWHJHXRRNZET-UHFFFAOYSA-N
XLogP2.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 90610083
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90610065
(1-quinolin-4-ylpyrrolidin-3-yl)-thiomorpholin-4-ylmethanone
CID 165435539
methyl 1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 113223222
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 86884571
[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603541
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone
CID 90609927
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 90604095

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone (CID 165435526) is [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone is O=C(C1CCN(c2nc3ccccc3s2)C1)N1CCSCC1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is XMMWHJHXRRNZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c20-15(18-7-9-21-10-8-18)12-5-6-19(11-12)16-17-13-3-1-2-4-14(13)22-16/h1-4,12H,5-11H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone?
[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 333.48 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 165435526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).