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

C21H16ClN3OS2 — CID 41249317

IUPAC[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H16ClN3OS2/c22-14-9-7-13(8-10-14)19-24-16(12-27-19)21(26)25-11-3-5-17(25)20-23-15-4-1-2-6-18(15)28-20/h1-2,4,6-10,12,17H,3,5,11H2/t17-/m1/s1
InChIKeyYRRJTCPZEAQSSP-QGZVFWFLSA-N
MW425.97 g/mol
LogP6.05
Rot. Bonds3

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

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 41249317) has the molecular formula C21H16ClN3OS2 and a molecular weight of 425.97 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID41249317
Molecular FormulaC21H16ClN3OS2
Molecular Weight425.97 g/mol
Exact Mass425.04
IUPAC Name[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H16ClN3OS2/c22-14-9-7-13(8-10-14)19-24-16(12-27-19)21(26)25-11-3-5-17(25)20-23-15-4-1-2-6-18(15)28-20/h1-2,4,6-10,12,17H,3,5,11H2/t17-/m1/s1
InChIKeyYRRJTCPZEAQSSP-QGZVFWFLSA-N
XLogP6.05
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.97
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 41367949
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
CID 24658232
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(5-chloro-1-benzofuran-2-yl)methanone
CID 9400529
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 119633830
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 112789748
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-(4-chlorophenyl)-6-methylpyridazin-4-one
CID 39966385

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone (CID 41249317) is [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone is O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is YRRJTCPZEAQSSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16ClN3OS2/c22-14-9-7-13(8-10-14)19-24-16(12-27-19)21(26)25-11-3-5-17(25)20-23-15-4-1-2-6-18(15)28-20/h1-2,4,6-10,12,17H,3,5,11H2/t17-/m1/s1.
What are the key properties of [(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone?
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 425.97 g/mol, XLogP of 6.05, 3 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-chlorophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 41249317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).