(2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide

C21H18Cl2N2O2S — CID 40840186

IUPAC(2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide
SMILESC[C@@H](SCc1ccccc1)C(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C21H18Cl2N2O2S/c1-14(28-13-15-5-3-2-4-6-15)21(26)25-24-12-17-8-10-20(27-17)18-9-7-16(22)11-19(18)23/h2-12,14H,13H2,1H3,(H,25,26)/b24-12-/t14-/m1/s1
InChIKeyPTJAZXIKQWDAHO-KPQXCZDLSA-N
MW433.36 g/mol
LogP6.03
Rot. Bonds7

About (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide

(2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide (PubChem CID 40840186) has the molecular formula C21H18Cl2N2O2S and a molecular weight of 433.36 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide
PubChem CID40840186
Molecular FormulaC21H18Cl2N2O2S
Molecular Weight433.36 g/mol
Exact Mass432.05
IUPAC Name(2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide
SMILESC[C@@H](SCc1ccccc1)C(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C21H18Cl2N2O2S/c1-14(28-13-15-5-3-2-4-6-15)21(26)25-24-12-17-8-10-20(27-17)18-9-7-16(22)11-19(18)23/h2-12,14H,13H2,1H3,(H,25,26)/b24-12-/t14-/m1/s1
InChIKeyPTJAZXIKQWDAHO-KPQXCZDLSA-N
XLogP6.03
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide
CID 7258555
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
CID 126026692
2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 3110500
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 947493
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-hydroxynaphthalene-2-carboxamide
CID 3105317
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 4312260
(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide
CID 7258544
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 94837998
methyl N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]carbamate
CID 740775
2-benzylsulfanyl-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23998455
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-morpholin-4-ylacetamide
CID 6152553

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide?
The IUPAC name of (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide (CID 40840186) is (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide?
The canonical SMILES for (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide is C[C@@H](SCc1ccccc1)C(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide?
The InChIKey is PTJAZXIKQWDAHO-KPQXCZDLSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2S/c1-14(28-13-15-5-3-2-4-6-15)21(26)25-24-12-17-8-10-20(27-17)18-9-7-16(22)11-19(18)23/h2-12,14H,13H2,1H3,(H,25,26)/b24-12-/t14-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide?
(2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide has a molecular weight of 433.36 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide is sourced from PubChem (CID 40840186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).