8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid

C19H14N2O4S — CID 1253244

IUPAC8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1cc(C=Nc2nc(-c3ccccc3)cs2)c2c(c1)COCO2
InChIInChI=1S/C19H14N2O4S/c22-18(23)13-6-14(17-15(7-13)9-24-11-25-17)8-20-19-21-16(10-26-19)12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,22,23)
InChIKeyGNRDBIOLIKGBDS-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.13
Rot. Bonds4

About 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid

8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid (PubChem CID 1253244) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid
PubChem CID1253244
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1cc(C=Nc2nc(-c3ccccc3)cs2)c2c(c1)COCO2
InChIInChI=1S/C19H14N2O4S/c22-18(23)13-6-14(17-15(7-13)9-24-11-25-17)8-20-19-21-16(10-26-19)12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,22,23)
InChIKeyGNRDBIOLIKGBDS-UHFFFAOYSA-N
XLogP4.13
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);zinc
CID 135539792
cobalt;bis(2-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol)
CID 5225465
nickel(2+);bis(2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate)
CID 170905301
cobalt;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol;2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenolate
CID 138395289
5-bromo-2-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135489146
bis(4-bromo-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol);nickel
CID 135539795
4-nitro-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenol
CID 135505166
1-(5-nitrofuran-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 23967821
[4-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]phenyl] 2-chlorobenzoate
CID 46502111
3-[4-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 146091654
1-(3,4-dimethoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 35580173
3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71747664

Frequently Asked Questions

What is the IUPAC name of 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid?
The IUPAC name of 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid (CID 1253244) is 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid?
The canonical SMILES for 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid is O=C(O)c1cc(C=Nc2nc(-c3ccccc3)cs2)c2c(c1)COCO2.
What is the InChIKey of 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid?
The InChIKey is GNRDBIOLIKGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c22-18(23)13-6-14(17-15(7-13)9-24-11-25-17)8-20-19-21-16(10-26-19)12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,22,23).
What are the key properties of 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid?
8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid has a molecular weight of 366.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]-4H-1,3-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 1253244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).