2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid

C21H18N4O2S — CID 70664995

IUPAC2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2s1
InChIInChI=1S/C21H18N4O2S/c1-12-5-4-10-25(12)19-18(20-24-15-6-2-3-7-17(15)28-20)22-14-9-8-13(21(26)27)11-16(14)23-19/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,26,27)/t12-/m0/s1
InChIKeyMWZLPHYVHKHONG-LBPRGKRZSA-N
MW390.47 g/mol
LogP4.59
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid

2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 70664995) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID70664995
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2s1
InChIInChI=1S/C21H18N4O2S/c1-12-5-4-10-25(12)19-18(20-24-15-6-2-3-7-17(15)28-20)22-14-9-8-13(21(26)27)11-16(14)23-19/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,26,27)/t12-/m0/s1
InChIKeyMWZLPHYVHKHONG-LBPRGKRZSA-N
XLogP4.59
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid (CID 70664995) is 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is MWZLPHYVHKHONG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-12-5-4-10-25(12)19-18(20-24-15-6-2-3-7-17(15)28-20)22-14-9-8-13(21(26)27)11-16(14)23-19/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,26,27)/t12-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid?
2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 390.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70664995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).