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

C15H18N4OS — CID 135451562

IUPAC4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCN(C)C
InChIInChI=1S/C15H18N4OS/c1-18(2)7-8-19-9-11(20)13(14(19)16)15-17-10-5-3-4-6-12(10)21-15/h3-6,16,20H,7-9H2,1-2H3/b16-14-
InChIKeyXTURMJOMIAHEAQ-PEZBUJJGSA-N
MW302.40 g/mol
LogP2.42
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135451562) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol
PubChem CID135451562
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCN(C)C
InChIInChI=1S/C15H18N4OS/c1-18(2)7-8-19-9-11(20)13(14(19)16)15-17-10-5-3-4-6-12(10)21-15/h3-6,16,20H,7-9H2,1-2H3/b16-14-
InChIKeyXTURMJOMIAHEAQ-PEZBUJJGSA-N
XLogP2.42
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol (CID 135451562) is 4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCN(C)C.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is XTURMJOMIAHEAQ-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-18(2)7-8-19-9-11(20)13(14(19)16)15-17-10-5-3-4-6-12(10)21-15/h3-6,16,20H,7-9H2,1-2H3/b16-14-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 302.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135451562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).