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

C25H28ClN3O3S2 — CID 19194657

IUPAC2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)ccc1OCCC(C)C
InChIInChI=1S/C25H28ClN3O3S2/c1-4-31-23-13-18(5-10-22(23)32-12-11-17(2)3)14-27-29-24(30)16-34-25-28-21(15-33-25)19-6-8-20(26)9-7-19/h5-10,13-15,17H,4,11-12,16H2,1-3H3,(H,29,30)/b27-14+
InChIKeyKRKWXHAWMHSQEY-MZJWZYIUSA-N
MW518.10 g/mol
LogP6.53
Rot. Bonds12

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

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide (PubChem CID 19194657) has the molecular formula C25H28ClN3O3S2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
PubChem CID19194657
Molecular FormulaC25H28ClN3O3S2
Molecular Weight518.10 g/mol
Exact Mass517.13
IUPAC Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)ccc1OCCC(C)C
InChIInChI=1S/C25H28ClN3O3S2/c1-4-31-23-13-18(5-10-22(23)32-12-11-17(2)3)14-27-29-24(30)16-34-25-28-21(15-33-25)19-6-8-20(26)9-7-19/h5-10,13-15,17H,4,11-12,16H2,1-3H3,(H,29,30)/b27-14+
InChIKeyKRKWXHAWMHSQEY-MZJWZYIUSA-N
XLogP6.53
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 56.53
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-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
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19194553
N-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194456
N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194560
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-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194601
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
CID 19194671
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827347
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827350
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194672

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide (CID 19194657) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)ccc1OCCC(C)C.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide?
The InChIKey is KRKWXHAWMHSQEY-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H28ClN3O3S2/c1-4-31-23-13-18(5-10-22(23)32-12-11-17(2)3)14-27-29-24(30)16-34-25-28-21(15-33-25)19-6-8-20(26)9-7-19/h5-10,13-15,17H,4,11-12,16H2,1-3H3,(H,29,30)/b27-14+.
What are the key properties of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide?
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide has a molecular weight of 518.10 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 19194657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).