[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C17H17N3OS2 — CID 31920191

IUPAC[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)s1
InChIInChI=1S/C17H17N3OS2/c1-10-15(22-11(2)18-10)17(21)20-9-5-7-13(20)16-19-12-6-3-4-8-14(12)23-16/h3-4,6,8,13H,5,7,9H2,1-2H3/t13-/m1/s1
InChIKeyWTUMSBIGZZWXJT-CYBMUJFWSA-N
MW343.48 g/mol
LogP4.35
Rot. Bonds2

About [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 31920191) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID31920191
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)s1
InChIInChI=1S/C17H17N3OS2/c1-10-15(22-11(2)18-10)17(21)20-9-5-7-13(20)16-19-12-6-3-4-8-14(12)23-16/h3-4,6,8,13H,5,7,9H2,1-2H3/t13-/m1/s1
InChIKeyWTUMSBIGZZWXJT-CYBMUJFWSA-N
XLogP4.35
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 125160143
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
1-benzofuran-2-yl-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 2563679
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 31920191) is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)s1.
What is the InChIKey of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is WTUMSBIGZZWXJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-10-15(22-11(2)18-10)17(21)20-9-5-7-13(20)16-19-12-6-3-4-8-14(12)23-16/h3-4,6,8,13H,5,7,9H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 343.48 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 31920191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).