methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate

C19H15NO4S — CID 142507685

IUPACmethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C19H15NO4S/c1-24-19(22)15-8-4-5-9-18(15)25(23)20-12-16-14-7-3-2-6-13(14)10-11-17(16)21/h2-12,21H,1H3/b20-12+
InChIKeySXZWLAZRILLZFN-UDWIEESQSA-N
MW353.40 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate

methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate (PubChem CID 142507685) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate
PubChem CID142507685
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Namemethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C19H15NO4S/c1-24-19(22)15-8-4-5-9-18(15)25(23)20-12-16-14-7-3-2-6-13(14)10-11-17(16)21/h2-12,21H,1H3/b20-12+
InChIKeySXZWLAZRILLZFN-UDWIEESQSA-N
XLogP3.47
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910
methyl (2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanoate
CID 135855183
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
methyl 6-hydroxy-5-nitrosonaphthalene-1-carboxylate
CID 58933233
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
2-amino-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135770382
methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate
CID 11859448
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
1-[(E)-hydroxyiminomethyl]naphthalen-2-ol
CID 135400485
methyl 3-hydroxyphenanthrene-4-carboxylate
CID 89028786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate?
The IUPAC name of methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate (CID 142507685) is methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate.
What is the SMILES notation for methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate?
The canonical SMILES for methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate is COC(=O)c1ccccc1S(=O)/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate?
The InChIKey is SXZWLAZRILLZFN-UDWIEESQSA-N. The full InChI is InChI=1S/C19H15NO4S/c1-24-19(22)15-8-4-5-9-18(15)25(23)20-12-16-14-7-3-2-6-13(14)10-11-17(16)21/h2-12,21H,1H3/b20-12+.
What are the key properties of methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate?
methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate has a molecular weight of 353.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate is sourced from PubChem (CID 142507685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).