4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol

C16H11N3O5S — CID 5137408

IUPAC4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(O)c(C=Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIInChI=1S/C16H11N3O5S/c20-11-2-3-12(15(22)6-11)13-8-25-16(18-13)17-7-9-5-10(19(23)24)1-4-14(9)21/h1-8,20-22H
InChIKeyYWYMMFCLFDETEL-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.59
Rot. Bonds4

About 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol

4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol (PubChem CID 5137408) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
PubChem CID5137408
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC Name4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(O)c(C=Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIInChI=1S/C16H11N3O5S/c20-11-2-3-12(15(22)6-11)13-8-25-16(18-13)17-7-9-5-10(19(23)24)1-4-14(9)21/h1-8,20-22H
InChIKeyYWYMMFCLFDETEL-UHFFFAOYSA-N
XLogP3.59
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
4-nitro-2-(2H-tetrazol-5-yliminomethyl)phenol
CID 135776103
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol
CID 135726926
2-(3H-benzimidazol-5-yliminomethyl)-4-nitrophenol
CID 3094369
2,4-dihydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4686004
2-[(4-chloro-2-fluorophenyl)iminomethyl]-4-nitrophenol
CID 135595304
(E)-N-[4-(9-chloro-7-nitroacridin-2-yl)-1,3-thiazol-2-yl]-1-(3-nitrophenyl)methanimine
CID 25019254
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
2-[(1,3-diphenylpyrazol-5-yl)iminomethyl]-4-nitrophenol
CID 4520619

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol?
The IUPAC name of 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol (CID 5137408) is 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol is O=[N+]([O-])c1ccc(O)c(C=Nc2nc(-c3ccc(O)cc3O)cs2)c1.
What is the InChIKey of 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol?
The InChIKey is YWYMMFCLFDETEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c20-11-2-3-12(15(22)6-11)13-8-25-16(18-13)17-7-9-5-10(19(23)24)1-4-14(9)21/h1-8,20-22H.
What are the key properties of 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol?
4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol has a molecular weight of 357.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]benzene-1,3-diol is sourced from PubChem (CID 5137408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).