1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one

C15H18N2O3S2 — CID 58452853

IUPAC1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](CS(=O)(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C15H18N2O3S2/c1-2-14(18)17-8-7-11(9-17)10-22(19,20)15-16-12-5-3-4-6-13(12)21-15/h3-6,11H,2,7-10H2,1H3/t11-/m0/s1
InChIKeyITQKFWUXMNTQFG-NSHDSACASA-N
MW338.45 g/mol
LogP2.33
Rot. Bonds4

About 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 58452853) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID58452853
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](CS(=O)(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C15H18N2O3S2/c1-2-14(18)17-8-7-11(9-17)10-22(19,20)15-16-12-5-3-4-6-13(12)21-15/h3-6,11H,2,7-10H2,1H3/t11-/m0/s1
InChIKeyITQKFWUXMNTQFG-NSHDSACASA-N
XLogP2.33
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one
CID 146509399
4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid
CID 69184230
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440
2-cyclopentylsulfonyl-1,3-benzothiazole
CID 101459308
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210339
[(3S)-1-(1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125154744
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
1,3-benzothiazol-2-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105796
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one (CID 58452853) is 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](CS(=O)(=O)c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ITQKFWUXMNTQFG-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-2-14(18)17-8-7-11(9-17)10-22(19,20)15-16-12-5-3-4-6-13(12)21-15/h3-6,11H,2,7-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 338.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58452853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).