1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid

C14H15N3O3S — CID 65349172

IUPAC1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C14H15N3O3S/c1-14(12(19)20)5-2-6-17(14)11(18)8-3-4-9-10(7-8)21-13(15)16-9/h3-4,7H,2,5-6H2,1H3,(H2,15,16)(H,19,20)
InChIKeyXZQJWXMJJODMAB-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.96
Rot. Bonds2

About 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid

1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 65349172) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID65349172
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C14H15N3O3S/c1-14(12(19)20)5-2-6-17(14)11(18)8-3-4-9-10(7-8)21-13(15)16-9/h3-4,7H,2,5-6H2,1H3,(H2,15,16)(H,19,20)
InChIKeyXZQJWXMJJODMAB-UHFFFAOYSA-N
XLogP1.96
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220608
(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
4-(2-amino-1,3-benzothiazole-6-carbonyl)piperazin-2-one
CID 60636409
2-amino-N-[(1-methylcyclopentyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 65349363
(2-amino-1,3-benzothiazol-6-yl)-(4-propylpiperazin-1-yl)methanone
CID 60656782
1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65349267
(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217968

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid (CID 65349172) is 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is XZQJWXMJJODMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-14(12(19)20)5-2-6-17(14)11(18)8-3-4-9-10(7-8)21-13(15)16-9/h3-4,7H,2,5-6H2,1H3,(H2,15,16)(H,19,20).
What are the key properties of 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65349172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).