2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide

C24H26ClN3O2S2 — CID 19194553

IUPAC2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C24H26ClN3O2S2/c1-2-3-4-5-14-30-21-12-6-18(7-13-21)15-26-28-23(29)17-32-24-27-22(16-31-24)19-8-10-20(25)11-9-19/h6-13,15-16H,2-5,14,17H2,1H3,(H,28,29)/b26-15+
InChIKeyJCRLMGLQEGICNG-CVKSISIWSA-N
MW488.08 g/mol
LogP6.66
Rot. Bonds12

About 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide (PubChem CID 19194553) has the molecular formula C24H26ClN3O2S2 and a molecular weight of 488.08 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
PubChem CID19194553
Molecular FormulaC24H26ClN3O2S2
Molecular Weight488.08 g/mol
Exact Mass487.12
IUPAC Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
SMILESCCCCCCOc1ccc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIInChI=1S/C24H26ClN3O2S2/c1-2-3-4-5-14-30-21-12-6-18(7-13-21)15-26-28-23(29)17-32-24-27-22(16-31-24)19-8-10-20(25)11-9-19/h6-13,15-16H,2-5,14,17H2,1H3,(H,28,29)/b26-15+
InChIKeyJCRLMGLQEGICNG-CVKSISIWSA-N
XLogP6.66
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 56.66
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

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
CID 19194671
N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194560
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194672
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194461
2-(4-chlorophenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19190680
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194286
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194290
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 19194657
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 19194510
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-pentoxyphenyl)methylideneamino]acetamide
CID 3709783
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide (CID 19194553) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide is CCCCCCOc1ccc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide?
The InChIKey is JCRLMGLQEGICNG-CVKSISIWSA-N. The full InChI is InChI=1S/C24H26ClN3O2S2/c1-2-3-4-5-14-30-21-12-6-18(7-13-21)15-26-28-23(29)17-32-24-27-22(16-31-24)19-8-10-20(25)11-9-19/h6-13,15-16H,2-5,14,17H2,1H3,(H,28,29)/b26-15+.
What are the key properties of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide?
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide has a molecular weight of 488.08 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19194553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).