6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole

C22H17N5S2 — CID 122671511

IUPAC6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole
SMILESc1cc(-c2cnc3[nH]cc(-c4ccc5ncsc5c4)c3n2)cc(N2CCCS2)c1
InChIInChI=1S/C22H17N5S2/c1-3-15(9-16(4-1)27-7-2-8-29-27)19-12-24-22-21(26-19)17(11-23-22)14-5-6-18-20(10-14)28-13-25-18/h1,3-6,9-13H,2,7-8H2,(H,23,24)
InChIKeyFSTXMYKLGPGJLI-UHFFFAOYSA-N
MW415.55 g/mol
LogP5.76
Rot. Bonds3

About 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole

6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole (PubChem CID 122671511) has the molecular formula C22H17N5S2 and a molecular weight of 415.55 g/mol. Its IUPAC name is 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole
PubChem CID122671511
Molecular FormulaC22H17N5S2
Molecular Weight415.55 g/mol
Exact Mass415.09
IUPAC Name6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole
SMILESc1cc(-c2cnc3[nH]cc(-c4ccc5ncsc5c4)c3n2)cc(N2CCCS2)c1
InChIInChI=1S/C22H17N5S2/c1-3-15(9-16(4-1)27-7-2-8-29-27)19-12-24-22-21(26-19)17(11-23-22)14-5-6-18-20(10-14)28-13-25-18/h1,3-6,9-13H,2,7-8H2,(H,23,24)
InChIKeyFSTXMYKLGPGJLI-UHFFFAOYSA-N
XLogP5.76
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole?
The IUPAC name of 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole (CID 122671511) is 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole is c1cc(-c2cnc3[nH]cc(-c4ccc5ncsc5c4)c3n2)cc(N2CCCS2)c1.
What is the InChIKey of 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole?
The InChIKey is FSTXMYKLGPGJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5S2/c1-3-15(9-16(4-1)27-7-2-8-29-27)19-12-24-22-21(26-19)17(11-23-22)14-5-6-18-20(10-14)28-13-25-18/h1,3-6,9-13H,2,7-8H2,(H,23,24).
What are the key properties of 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole?
6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole has a molecular weight of 415.55 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(1,2-thiazolidin-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,3-benzothiazole is sourced from PubChem (CID 122671511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).