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

C19H18N4OS — CID 135773892

IUPAC4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H18N4OS/c1-22(2)12-7-9-13(10-8-12)23-11-15(24)17(18(23)20)19-21-14-5-3-4-6-16(14)25-19/h3-10,20,24H,11H2,1-2H3/b20-18-
InChIKeyRHGKIXFVFDYKSV-ZZEZOPTASA-N
MW350.45 g/mol
LogP4.13
Rot. Bonds3

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

4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135773892) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
PubChem CID135773892
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H18N4OS/c1-22(2)12-7-9-13(10-8-12)23-11-15(24)17(18(23)20)19-21-14-5-3-4-6-16(14)25-19/h3-10,20,24H,11H2,1-2H3/b20-18-
InChIKeyRHGKIXFVFDYKSV-ZZEZOPTASA-N
XLogP4.13
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.13
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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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135444819
4-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398760
4-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135417076
propan-2-yl 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398782
4-(1,3-benzothiazol-2-yl)-1-[[4-(dimethylamino)phenyl]methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 135420576
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073
4-(1,3-benzothiazol-2-yl)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724859
methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398778
ethyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398779
[2-(diethylamino)-2-oxoethyl] 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135505259
4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 136766250

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol (CID 135773892) is 4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(N(C)C)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is RHGKIXFVFDYKSV-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H18N4OS/c1-22(2)12-7-9-13(10-8-12)23-11-15(24)17(18(23)20)19-21-14-5-3-4-6-16(14)25-19/h3-10,20,24H,11H2,1-2H3/b20-18-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 350.45 g/mol, XLogP of 4.13, 3 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-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135773892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).