N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C21H21N3O3S2 — CID 19194436

IUPACN-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1OC
InChIInChI=1S/C21H21N3O3S2/c1-3-27-19-11-15(9-10-18(19)26-2)12-22-24-20(25)14-29-21-23-17(13-28-21)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,24,25)/b22-12+
InChIKeyBQKXLRHKASHPDD-WSDLNYQXSA-N
MW427.55 g/mol
LogP4.46
Rot. Bonds9

About N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 19194436) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID19194436
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1OC
InChIInChI=1S/C21H21N3O3S2/c1-3-27-19-11-15(9-10-18(19)26-2)12-22-24-20(25)14-29-21-23-17(13-28-21)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,24,25)/b22-12+
InChIKeyBQKXLRHKASHPDD-WSDLNYQXSA-N
XLogP4.46
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194452
N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194456
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827347
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194286
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194351
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 19194657
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194303
N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194422
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827343
4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 19194334
N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194430
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194419

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 19194436) is N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1OC.
What is the InChIKey of N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is BQKXLRHKASHPDD-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-3-27-19-11-15(9-10-18(19)26-2)12-22-24-20(25)14-29-21-23-17(13-28-21)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,24,25)/b22-12+.
What are the key properties of N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19194436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).