4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol

C18H14N4O2S — CID 135653480

IUPAC4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1/N=C/c1cccc(O)c1
InChIInChI=1S/C18H14N4O2S/c19-17-16(18-21-13-6-1-2-7-15(13)25-18)14(24)10-22(17)20-9-11-4-3-5-12(23)8-11/h1-9,19,23-24H,10H2/b19-17-,20-9+
InChIKeyDLTOLMPPPPBMLW-RZWFVBBUSA-N
MW350.40 g/mol
LogP3.60
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol (PubChem CID 135653480) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
PubChem CID135653480
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1/N=C/c1cccc(O)c1
InChIInChI=1S/C18H14N4O2S/c19-17-16(18-21-13-6-1-2-7-15(13)25-18)14(24)10-22(17)20-9-11-4-3-5-12(23)8-11/h1-9,19,23-24H,10H2/b19-17-,20-9+
InChIKeyDLTOLMPPPPBMLW-RZWFVBBUSA-N
XLogP3.60
TPSA92.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 136746357
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)-5-imino-1-prop-2-enyl-2H-pyrrol-3-ol
CID 135398800
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073
4-(1,3-benzothiazol-2-yl)-1-[(4-chlorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135398796
4-(1,3-benzothiazol-2-yl)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326
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)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724883
4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol
CID 135897623
4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol
CID 135398804
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724859

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol (CID 135653480) is 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1/N=C/c1cccc(O)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol?
The InChIKey is DLTOLMPPPPBMLW-RZWFVBBUSA-N. The full InChI is InChI=1S/C18H14N4O2S/c19-17-16(18-21-13-6-1-2-7-15(13)25-18)14(24)10-22(17)20-9-11-4-3-5-12(23)8-11/h1-9,19,23-24H,10H2/b19-17-,20-9+.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol has a molecular weight of 350.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135653480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).