(2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid

C22H21N4O4S2+ — CID 118339845

IUPAC(2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIInChI=1S/C22H20N4O4S2/c1-14-3-2-10-26(14,22(27)28)32(29,30)16-5-6-18-17(12-16)19(8-9-23-18)25-15-4-7-21-20(11-15)24-13-31-21/h4-9,11-14H,2-3,10H2,1H3,(H-,23,25,27,28)/p+1/t14-,26?/m1/s1
InChIKeyUXOBZBQLZJQOME-ZUXKRAEMSA-O
MW469.57 g/mol
LogP4.95
Rot. Bonds4

About (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 118339845) has the molecular formula C22H21N4O4S2+ and a molecular weight of 469.57 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID118339845
Molecular FormulaC22H21N4O4S2+
Molecular Weight469.57 g/mol
Exact Mass469.10
IUPAC Name(2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIInChI=1S/C22H20N4O4S2/c1-14-3-2-10-26(14,22(27)28)32(29,30)16-5-6-18-17(12-16)19(8-9-23-18)25-15-4-7-21-20(11-15)24-13-31-21/h4-9,11-14H,2-3,10H2,1H3,(H-,23,25,27,28)/p+1/t14-,26?/m1/s1
InChIKeyUXOBZBQLZJQOME-ZUXKRAEMSA-O
XLogP4.95
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 71269582
2-amino-2-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonylacetamide
CID 71269681
N-(6-bromoquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 171618380
N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123272248
N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123896802
prop-1-en-2-yl 4-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfanylpiperidine-1-carboxylate
CID 89418662
N-(1,3-benzothiazol-5-yl)-2-methylthieno[2,3-g]quinolin-8-amine
CID 156805035
N-(1,3-benzothiazol-5-yl)-2,3-dimethylthieno[2,3-g]quinolin-8-amine
CID 156804970
N-(6-dimethylphosphoryl-7-methoxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123357
1-[(6S)-5-[4-(1,3-benzothiazol-5-ylamino)thieno[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 148974637
N-(1,3-benzothiazol-5-yl)-2-[(2S,3S)-2-methylpiperidin-3-yl]thieno[2,3-b]pyridin-4-amine
CID 151912469
N-(6-methylsulfanyl-7-propan-2-yloxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 169214269

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 118339845) is (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1.
What is the InChIKey of (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is UXOBZBQLZJQOME-ZUXKRAEMSA-O. The full InChI is InChI=1S/C22H20N4O4S2/c1-14-3-2-10-26(14,22(27)28)32(29,30)16-5-6-18-17(12-16)19(8-9-23-18)25-15-4-7-21-20(11-15)24-13-31-21/h4-9,11-14H,2-3,10H2,1H3,(H-,23,25,27,28)/p+1/t14-,26?/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 469.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 118339845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).