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

C11H10N4OS — CID 135467339

IUPAC1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1N
InChIInChI=1S/C11H10N4OS/c12-10-9(7(16)5-15(10)13)11-14-6-3-1-2-4-8(6)17-11/h1-4,12,16H,5,13H2/b12-10-
InChIKeyZAQRLKZCTCBYPC-BENRWUELSA-N
MW246.30 g/mol
LogP1.73
Rot. Bonds1

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

1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135467339) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID135467339
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1N
InChIInChI=1S/C11H10N4OS/c12-10-9(7(16)5-15(10)13)11-14-6-3-1-2-4-8(6)17-11/h1-4,12,16H,5,13H2/b12-10-
InChIKeyZAQRLKZCTCBYPC-BENRWUELSA-N
XLogP1.73
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 135467339) is 1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1N.
What is the InChIKey of 1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is ZAQRLKZCTCBYPC-BENRWUELSA-N. The full InChI is InChI=1S/C11H10N4OS/c12-10-9(7(16)5-15(10)13)11-14-6-3-1-2-4-8(6)17-11/h1-4,12,16H,5,13H2/b12-10-.
What are the key properties of 1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 246.30 g/mol, XLogP of 1.73, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(1,3-benzothiazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135467339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).