2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one

C14H10N2O3S — CID 135871512

IUPAC2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C14H10N2O3S/c17-10-6-5-9(12(18)7-10)8-15-16-14(19)11-3-1-2-4-13(11)20-16/h1-8,17-18H/b15-8+
InChIKeyMHVBENNGNNYSLP-OVCLIPMQSA-N
MW286.31 g/mol
LogP2.36
Rot. Bonds2

About 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one

2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one (PubChem CID 135871512) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one
PubChem CID135871512
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C14H10N2O3S/c17-10-6-5-9(12(18)7-10)8-15-16-14(19)11-3-1-2-4-13(11)20-16/h1-8,17-18H/b15-8+
InChIKeyMHVBENNGNNYSLP-OVCLIPMQSA-N
XLogP2.36
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Benzoic (2,4-dihydroxybenzylidene)hydrazide
CID 135458840
N-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]benzamide
CID 137285476
N'-(2,4-Dihydroxybenzylidene)-2-iodobenzohydrazide
CID 135488518
2-[(E)-(3-hydroxyphenyl)methyleneamino]-5-methyl-1,2-benzothiazol-3-one
CID 42604259
2-[(E)-(4-hydroxyphenyl)methyleneamino]-1,2-benzothiazol-3-one
CID 135409953
2-[(E)-(3-hydroxyphenyl)methyleneamino]-1,2-benzothiazol-3-one
CID 11254232
2-[(E)-(2-hydroxyphenyl)methyleneamino]-5-methyl-1,2-benzothiazol-3-one
CID 135456731
2-{[(6-Oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}-1,2-benzothiazol-3(2H)-one
CID 135529690
2-[(E)-(3,4-dihydroxyphenyl)methyleneamino]-1,2-benzothiazol-3-one
CID 135871509
2-[(E)-(4-hydroxyphenyl)methyleneamino]-5-methyl-1,2-benzothiazol-3-one
CID 135871517
N'-(2,4-dihydroxybenzylidene)-3-fluorobenzohydrazide
CID 135504485
N-[(2,4-dihydroxyphenyl)methylideneamino]-3-fluorobenzamide
CID 795177

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one (CID 135871512) is 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1/N=C/c1ccc(O)cc1O.
What is the InChIKey of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one?
The InChIKey is MHVBENNGNNYSLP-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-10-6-5-9(12(18)7-10)8-15-16-14(19)11-3-1-2-4-13(11)20-16/h1-8,17-18H/b15-8+.
What are the key properties of 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one?
2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one has a molecular weight of 286.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2-benzothiazol-3-one is sourced from PubChem (CID 135871512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).