(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

C12H13N3O3S — CID 107220608

IUPAC(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESNc1nc2ccc(C(=O)N3C[C@@H](O)[C@@H](O)C3)cc2s1
InChIInChI=1S/C12H13N3O3S/c13-12-14-7-2-1-6(3-10(7)19-12)11(18)15-4-8(16)9(17)5-15/h1-3,8-9,16-17H,4-5H2,(H2,13,14)/t8-,9+
InChIKeyUDLYXWSDBSBTLF-DTORHVGOSA-N
MW279.32 g/mol
LogP0.06
Rot. Bonds1

About (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 107220608) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID107220608
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESNc1nc2ccc(C(=O)N3C[C@@H](O)[C@@H](O)C3)cc2s1
InChIInChI=1S/C12H13N3O3S/c13-12-14-7-2-1-6(3-10(7)19-12)11(18)15-4-8(16)9(17)5-15/h1-3,8-9,16-17H,4-5H2,(H2,13,14)/t8-,9+
InChIKeyUDLYXWSDBSBTLF-DTORHVGOSA-N
XLogP0.06
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(2-amino-1,3-benzothiazol-6-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79180940
1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65349267
(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
(2S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349495
(2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349655
4-(2-amino-1,3-benzothiazole-6-carbonyl)piperazin-2-one
CID 60636409
(2-amino-1,3-benzothiazol-6-yl)-(4-propylpiperazin-1-yl)methanone
CID 60656782
methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 110451323
(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217968
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 65349298

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 107220608) is (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is Nc1nc2ccc(C(=O)N3C[C@@H](O)[C@@H](O)C3)cc2s1.
What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is UDLYXWSDBSBTLF-DTORHVGOSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-12-14-7-2-1-6(3-10(7)19-12)11(18)15-4-8(16)9(17)5-15/h1-3,8-9,16-17H,4-5H2,(H2,13,14)/t8-,9+.
What are the key properties of (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 279.32 g/mol, XLogP of 0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 107220608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).