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

C25H29N3O3S2 — CID 19194452

IUPACN-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1OCCC(C)C
InChIInChI=1S/C25H29N3O3S2/c1-4-30-23-14-19(10-11-22(23)31-13-12-18(2)3)15-26-28-24(29)17-33-25-27-21(16-32-25)20-8-6-5-7-9-20/h5-11,14-16,18H,4,12-13,17H2,1-3H3,(H,28,29)/b26-15+
InChIKeyBCLXCZTYEOTDNL-CVKSISIWSA-N
MW483.66 g/mol
LogP5.88
Rot. Bonds12

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

N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 19194452) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID19194452
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC NameN-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1OCCC(C)C
InChIInChI=1S/C25H29N3O3S2/c1-4-30-23-14-19(10-11-22(23)31-13-12-18(2)3)15-26-28-24(29)17-33-25-27-21(16-32-25)20-8-6-5-7-9-20/h5-11,14-16,18H,4,12-13,17H2,1-3H3,(H,28,29)/b26-15+
InChIKeyBCLXCZTYEOTDNL-CVKSISIWSA-N
XLogP5.88
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.88
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

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 19194657
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194436
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)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194381
N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194422
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 19194510
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194351
4-[(E)-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 19194334
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194419
N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194430

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 19194452) is N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)ccc1OCCC(C)C.
What is the InChIKey of N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is BCLXCZTYEOTDNL-CVKSISIWSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-4-30-23-14-19(10-11-22(23)31-13-12-18(2)3)15-26-28-24(29)17-33-25-27-21(16-32-25)20-8-6-5-7-9-20/h5-11,14-16,18H,4,12-13,17H2,1-3H3,(H,28,29)/b26-15+.
What are the key properties of N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 483.66 g/mol, XLogP of 5.88, 12 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-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19194452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).