1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol

C17H20N4OS — CID 135653387

IUPAC1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H20N4OS/c1-10-11(2)23-17(19-10)15-14(22)9-21(16(15)18)13-7-5-12(6-8-13)20(3)4/h5-8,18,22H,9H2,1-4H3/b18-16-
InChIKeyRGGXZPPZVVIRIA-VLGSPTGOSA-N
MW328.44 g/mol
LogP3.59
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol

1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135653387) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID135653387
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H20N4OS/c1-10-11(2)23-17(19-10)15-14(22)9-21(16(15)18)13-7-5-12(6-8-13)20(3)4/h5-8,18,22H,9H2,1-4H3/b18-16-
InChIKeyRGGXZPPZVVIRIA-VLGSPTGOSA-N
XLogP3.59
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 135653387) is 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is RGGXZPPZVVIRIA-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-10-11(2)23-17(19-10)15-14(22)9-21(16(15)18)13-7-5-12(6-8-13)20(3)4/h5-8,18,22H,9H2,1-4H3/b18-16-.
What are the key properties of 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 328.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135653387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).