2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide

C20H23ClN4O3S — CID 126002124

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O3S/c1-3-24(4-2)19-10-9-18(25(27)28)11-16(19)12-22-23-20(26)14-29-13-15-5-7-17(21)8-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,23,26)/b22-12-
InChIKeyAQRKLFPRSWMKCO-UUYOSTAYSA-N
MW434.95 g/mol
LogP4.48
Rot. Bonds10

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide (PubChem CID 126002124) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
PubChem CID126002124
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O3S/c1-3-24(4-2)19-10-9-18(25(27)28)11-16(19)12-22-23-20(26)14-29-13-15-5-7-17(21)8-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,23,26)/b22-12-
InChIKeyAQRKLFPRSWMKCO-UUYOSTAYSA-N
XLogP4.48
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
CID 126003341
N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 126001181
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126006483
N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92850733
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887774
N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 6036793
N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 126003279
3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide
CID 4052966
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
(NZ)-N-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydroxylamine
CID 126012263
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 5436380

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide (CID 126002124) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide is CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide?
The InChIKey is AQRKLFPRSWMKCO-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-3-24(4-2)19-10-9-18(25(27)28)11-16(19)12-22-23-20(26)14-29-13-15-5-7-17(21)8-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,23,26)/b22-12-.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide has a molecular weight of 434.95 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide is sourced from PubChem (CID 126002124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).