2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

C18H19N3O4S — CID 135438761

IUPAC2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCOc1cccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)c1O
InChIInChI=1S/C18H19N3O4S/c1-25-15-9-5-6-13(18(15)24)10-19-21-17(23)12-26-11-16(22)20-14-7-3-2-4-8-14/h2-10,24H,11-12H2,1H3,(H,20,22)(H,21,23)/b19-10+
InChIKeyXXTRUWVFGVLMKN-VXLYETTFSA-N
MW373.43 g/mol
LogP2.22
Rot. Bonds8

About 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 135438761) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID135438761
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCOc1cccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)c1O
InChIInChI=1S/C18H19N3O4S/c1-25-15-9-5-6-13(18(15)24)10-19-21-17(23)12-26-11-16(22)20-14-7-3-2-4-8-14/h2-10,24H,11-12H2,1H3,(H,20,22)(H,21,23)/b19-10+
InChIKeyXXTRUWVFGVLMKN-VXLYETTFSA-N
XLogP2.22
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135480447
2-({2-[2-(3,4-dimethoxybenzylidene)hydrazino]-2-oxoethyl}thio)-N-phenylacetamide
CID 5344803
4-[(2E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazino]-N-(3-methylphenyl)-4-oxobutanamide
CID 135403927
2-[(2E)-2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 135419650
3-{N'-[(E)-(4-Hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135439767
N-(2-fluorophenyl)-2-[3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135460514
4-[(2E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135752415
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135821508
N1-phenyl-2-({2-[2-(4-methoxybenzylidene)hydrazino]-2-oxoethyl}thio)acetamide
CID 9584497
N-(2,4-difluorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]-5-oxo-1,3,4-thiadiazine-2-carboxamide
CID 132512026
4-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazino]-4-oxo-N-phenylbutanamide
CID 9641506
N-(4-Fluorophenyl)-3-{N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135678705

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 135438761) is 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is COc1cccc(/C=N/NC(=O)CSCC(=O)Nc2ccccc2)c1O.
What is the InChIKey of 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is XXTRUWVFGVLMKN-VXLYETTFSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-25-15-9-5-6-13(18(15)24)10-19-21-17(23)12-26-11-16(22)20-14-7-3-2-4-8-14/h2-10,24H,11-12H2,1H3,(H,20,22)(H,21,23)/b19-10+.
What are the key properties of 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 373.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 135438761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).