N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C18H14N2O4S — CID 4155209

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C1=COCCO1
InChIInChI=1S/C18H14N2O4S/c21-14-6-5-11(19-17(22)15-10-23-7-8-24-15)9-12(14)18-20-13-3-1-2-4-16(13)25-18/h1-6,9-10,21H,7-8H2,(H,19,22)
InChIKeyWIHPMDCBSQJTKT-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.50
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 4155209) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID4155209
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C1=COCCO1
InChIInChI=1S/C18H14N2O4S/c21-14-6-5-11(19-17(22)15-10-23-7-8-24-15)9-12(14)18-20-13-3-1-2-4-16(13)25-18/h1-6,9-10,21H,7-8H2,(H,19,22)
InChIKeyWIHPMDCBSQJTKT-UHFFFAOYSA-N
XLogP3.50
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-2-(1,3-benzothiazol-2-yl)phenol
CID 738658
N-(3-(benzo[d]thiazol-2-yl)-4-hydroxyphenyl)thiophene-2-carboxamide
CID 5125965
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 5072308
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 1364257
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 1364295
N-(3-(6-ethoxybenzo[d]thiazol-2-yl)-4-hydroxyphenyl)acetamide
CID 2147563
N-[3-(3H-1,3-benzothiazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]-3-methyl-2-thiophenecarboxamide
CID 2447615
N-[(4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-3-oxocyclohexa-1,5-dien-1-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 3351346
N-(3-(benzo[d]thiazol-2-yl)phenyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
CID 3505101
N-[(3Z)-3-(3H-1,3-benzothiazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]-4-oxidanylidene-chromene-2-carboxamide
CID 5087562
2-[2-Hydroxy-5-(acetylamino)phenyl]benzothiazole
CID 677930
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-fluorobenzamide
CID 2867441

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 4155209) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C1=COCCO1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is WIHPMDCBSQJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c21-14-6-5-11(19-17(22)15-10-23-7-8-24-15)9-12(14)18-20-13-3-1-2-4-16(13)25-18/h1-6,9-10,21H,7-8H2,(H,19,22).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 4155209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).