[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone

C23H21N3O3S2 — CID 41367949

IUPAC[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cs2)cc1OC
InChIInChI=1S/C23H21N3O3S2/c1-28-18-10-9-14(12-19(18)29-2)21-25-16(13-30-21)23(27)26-11-5-7-17(26)22-24-15-6-3-4-8-20(15)31-22/h3-4,6,8-10,12-13,17H,5,7,11H2,1-2H3/t17-/m0/s1
InChIKeyZMGGXCWLQHLKKO-KRWDZBQOSA-N
MW451.57 g/mol
LogP5.41
Rot. Bonds5

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

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 41367949) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID41367949
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cs2)cc1OC
InChIInChI=1S/C23H21N3O3S2/c1-28-18-10-9-14(12-19(18)29-2)21-25-16(13-30-21)23(27)26-11-5-7-17(26)22-24-15-6-3-4-8-20(15)31-22/h3-4,6,8-10,12-13,17H,5,7,11H2,1-2H3/t17-/m0/s1
InChIKeyZMGGXCWLQHLKKO-KRWDZBQOSA-N
XLogP5.41
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 41249317
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 55329208
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 24515869
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 55329187
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 99786501
2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 41153157
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 51660353
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 9033622
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone (CID 41367949) is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone is COc1ccc(-c2nc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cs2)cc1OC.
What is the InChIKey of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is ZMGGXCWLQHLKKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-28-18-10-9-14(12-19(18)29-2)21-25-16(13-30-21)23(27)26-11-5-7-17(26)22-24-15-6-3-4-8-20(15)31-22/h3-4,6,8-10,12-13,17H,5,7,11H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 451.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 41367949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).