(2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H13N3O4S — CID 65349655

IUPAC(2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNc1nc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)O)cc2s1
InChIInChI=1S/C13H13N3O4S/c14-13-15-8-2-1-6(3-10(8)21-13)11(18)16-5-7(17)4-9(16)12(19)20/h1-3,7,9,17H,4-5H2,(H2,14,15)(H,19,20)/t7-,9-/m0/s1
InChIKeyRNXZYFYBFIVLOF-CBAPKCEASA-N
MW307.33 g/mol
LogP0.54
Rot. Bonds2

About (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 65349655) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID65349655
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name(2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNc1nc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)O)cc2s1
InChIInChI=1S/C13H13N3O4S/c14-13-15-8-2-1-6(3-10(8)21-13)11(18)16-5-7(17)4-9(16)12(19)20/h1-3,7,9,17H,4-5H2,(H2,14,15)(H,19,20)/t7-,9-/m0/s1
InChIKeyRNXZYFYBFIVLOF-CBAPKCEASA-N
XLogP0.54
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349495
(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220608
1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65349267
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
(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
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107
(2S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 62794481
(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217968
(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
cis-(1R,3S)-3-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106322796
(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 55261895

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 65349655) is (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is Nc1nc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)O)cc2s1.
What is the InChIKey of (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RNXZYFYBFIVLOF-CBAPKCEASA-N. The full InChI is InChI=1S/C13H13N3O4S/c14-13-15-8-2-1-6(3-10(8)21-13)11(18)16-5-7(17)4-9(16)12(19)20/h1-3,7,9,17H,4-5H2,(H2,14,15)(H,19,20)/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65349655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).