4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol

C13H13N3OS — CID 135493448

IUPAC4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CC
InChIInChI=1S/C13H13N3OS/c1-2-16-7-9(17)11(12(16)14)13-15-8-5-3-4-6-10(8)18-13/h3-6,14,17H,2,7H2,1H3/b14-12-
InChIKeyOSNWJRWUIGPTGF-OWBHPGMISA-N
MW259.33 g/mol
LogP2.88
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol (PubChem CID 135493448) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol
PubChem CID135493448
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CC
InChIInChI=1S/C13H13N3OS/c1-2-16-7-9(17)11(12(16)14)13-15-8-5-3-4-6-10(8)18-13/h3-6,14,17H,2,7H2,1H3/b14-12-
InChIKeyOSNWJRWUIGPTGF-OWBHPGMISA-N
XLogP2.88
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol (CID 135493448) is 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CC.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol?
The InChIKey is OSNWJRWUIGPTGF-OWBHPGMISA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-16-7-9(17)11(12(16)14)13-15-8-5-3-4-6-10(8)18-13/h3-6,14,17H,2,7H2,1H3/b14-12-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol has a molecular weight of 259.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-ethyl-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135493448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).