N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C19H15N3O4S2 — CID 135570644

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=C2/SC(=S)NC2=O)cc1)N/N=C/c1ccccc1O
InChIInChI=1S/C19H15N3O4S2/c23-15-4-2-1-3-13(15)10-20-22-17(24)11-26-14-7-5-12(6-8-14)9-16-18(25)21-19(27)28-16/h1-10,23H,11H2,(H,22,24)(H,21,25,27)/b16-9+,20-10+
InChIKeyXMKRDXVCEINZKQ-GCCSSPINSA-N
MW413.48 g/mol
LogP2.41
Rot. Bonds6

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 135570644) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID135570644
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=C2/SC(=S)NC2=O)cc1)N/N=C/c1ccccc1O
InChIInChI=1S/C19H15N3O4S2/c23-15-4-2-1-3-13(15)10-20-22-17(24)11-26-14-7-5-12(6-8-14)9-16-18(25)21-19(27)28-16/h1-10,23H,11H2,(H,22,24)(H,21,25,27)/b16-9+,20-10+
InChIKeyXMKRDXVCEINZKQ-GCCSSPINSA-N
XLogP2.41
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 135570646
N-benzyl-2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 51353661
N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808558
2-(4-ethylphenoxy)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136661291
2-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]sulfanylphenoxy]acetic acid
CID 139661406
2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16634046
(5E)-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
N-[(2-hydroxyphenyl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 3684670
(5Z)-5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 66571880
N-[(2-hydroxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 135604432
N-(2-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808430
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 135570644) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1ccc(/C=C2/SC(=S)NC2=O)cc1)N/N=C/c1ccccc1O.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is XMKRDXVCEINZKQ-GCCSSPINSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c23-15-4-2-1-3-13(15)10-20-22-17(24)11-26-14-7-5-12(6-8-14)9-16-18(25)21-19(27)28-16/h1-10,23H,11H2,(H,22,24)(H,21,25,27)/b16-9+,20-10+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 413.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 135570644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).