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

C22H22ClN3O2S2 — CID 19194560

IUPACN-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCCCCOc1ccccc1/C=N/NC(=O)CSc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H22ClN3O2S2/c1-2-3-12-28-20-7-5-4-6-17(20)13-24-26-21(27)15-30-22-25-19(14-29-22)16-8-10-18(23)11-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,26,27)/b24-13+
InChIKeyXVXZHPJWIMMMMA-ZMOGYAJESA-N
MW460.02 g/mol
LogP5.88
Rot. Bonds10

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

N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 19194560) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
PubChem CID19194560
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC NameN-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCCCCOc1ccccc1/C=N/NC(=O)CSc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H22ClN3O2S2/c1-2-3-12-28-20-7-5-4-6-17(20)13-24-26-21(27)15-30-22-25-19(14-29-22)16-8-10-18(23)11-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,26,27)/b24-13+
InChIKeyXVXZHPJWIMMMMA-ZMOGYAJESA-N
XLogP5.88
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.88
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)-(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)-(5-bromo-2-butoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194381
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
CID 19194671
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827343
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194303
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 19194657
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194461
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194286
2-[2-[[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2140938
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194672
2-(4-chlorophenyl)-N-[(Z)-(2-heptoxyphenyl)methylideneamino]acetamide
CID 110515792

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 19194560) is N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is CCCCOc1ccccc1/C=N/NC(=O)CSc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XVXZHPJWIMMMMA-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c1-2-3-12-28-20-7-5-4-6-17(20)13-24-26-21(27)15-30-22-25-19(14-29-22)16-8-10-18(23)11-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,26,27)/b24-13+.
What are the key properties of N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 460.02 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-butoxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 19194560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).