N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C22H22BrN3O2S2 — CID 19194381

IUPACN-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCCCCOc1ccc(Br)cc1/C=N/NC(=O)CSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H22BrN3O2S2/c1-2-3-11-28-20-10-9-18(23)12-17(20)13-24-26-21(27)15-30-22-25-19(14-29-22)16-7-5-4-6-8-16/h4-10,12-14H,2-3,11,15H2,1H3,(H,26,27)/b24-13+
InChIKeyKRJIMPJPNDLZQH-ZMOGYAJESA-N
MW504.48 g/mol
LogP5.99
Rot. Bonds10

About N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 19194381) has the molecular formula C22H22BrN3O2S2 and a molecular weight of 504.48 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID19194381
Molecular FormulaC22H22BrN3O2S2
Molecular Weight504.48 g/mol
Exact Mass503.03
IUPAC NameN-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCCCCOc1ccc(Br)cc1/C=N/NC(=O)CSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H22BrN3O2S2/c1-2-3-11-28-20-10-9-18(23)12-17(20)13-24-26-21(27)15-30-22-25-19(14-29-22)16-7-5-4-6-8-16/h4-10,12-14H,2-3,11,15H2,1H3,(H,26,27)/b24-13+
InChIKeyKRJIMPJPNDLZQH-ZMOGYAJESA-N
XLogP5.99
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194560
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-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827347
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194436
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 19194510
N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194452
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194286
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827343
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194351
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)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
CID 124552591
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194290

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 19194381) is N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is CCCCOc1ccc(Br)cc1/C=N/NC(=O)CSc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is KRJIMPJPNDLZQH-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H22BrN3O2S2/c1-2-3-11-28-20-10-9-18(23)12-17(20)13-24-26-21(27)15-30-22-25-19(14-29-22)16-7-5-4-6-8-16/h4-10,12-14H,2-3,11,15H2,1H3,(H,26,27)/b24-13+.
What are the key properties of N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 504.48 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19194381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).