(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H15N3O2S — CID 107217968

IUPAC(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1nc2ccc(C(=O)N3CCC[C@H]3CO)cc2s1
InChIInChI=1S/C13H15N3O2S/c14-13-15-10-4-3-8(6-11(10)19-13)12(18)16-5-1-2-9(16)7-17/h3-4,6,9,17H,1-2,5,7H2,(H2,14,15)/t9-/m0/s1
InChIKeyXPMMPNFXKAFTLH-VIFPVBQESA-N
MW277.35 g/mol
LogP1.48
Rot. Bonds2

About (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 107217968) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID107217968
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1nc2ccc(C(=O)N3CCC[C@H]3CO)cc2s1
InChIInChI=1S/C13H15N3O2S/c14-13-15-10-4-3-8(6-11(10)19-13)12(18)16-5-1-2-9(16)7-17/h3-4,6,9,17H,1-2,5,7H2,(H2,14,15)/t9-/m0/s1
InChIKeyXPMMPNFXKAFTLH-VIFPVBQESA-N
XLogP1.48
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-1,3-benzothiazol-6-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 65349408
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 65349298
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpiperidin-1-yl)methanone
CID 43831279
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl-(2-amino-1,3-benzothiazol-6-yl)methanone
CID 76744261
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
(2-amino-1,3-benzothiazol-6-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79180940
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 110451323
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
(2-amino-1,3-benzothiazol-6-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 65349242
(2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 65349015

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 107217968) is (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Nc1nc2ccc(C(=O)N3CCC[C@H]3CO)cc2s1.
What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XPMMPNFXKAFTLH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-13-15-10-4-3-8(6-11(10)19-13)12(18)16-5-1-2-9(16)7-17/h3-4,6,9,17H,1-2,5,7H2,(H2,14,15)/t9-/m0/s1.
What are the key properties of (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 277.35 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107217968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).