(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide

C16H13Cl2FN2OS — CID 94837850

IUPAC(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)N/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C16H13Cl2FN2OS/c1-10(23-12-7-5-11(17)6-8-12)16(22)21-20-9-13-14(18)3-2-4-15(13)19/h2-10H,1H3,(H,21,22)/b20-9-/t10-/m0/s1
InChIKeyDERFIDAUDPENKJ-ZFKRWFGPSA-N
MW371.26 g/mol
LogP4.76
Rot. Bonds5

About (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide

(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide (PubChem CID 94837850) has the molecular formula C16H13Cl2FN2OS and a molecular weight of 371.26 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
PubChem CID94837850
Molecular FormulaC16H13Cl2FN2OS
Molecular Weight371.26 g/mol
Exact Mass370.01
IUPAC Name(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)N/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C16H13Cl2FN2OS/c1-10(23-12-7-5-11(17)6-8-12)16(22)21-20-9-13-14(18)3-2-4-15(13)19/h2-10H,1H3,(H,21,22)/b20-9-/t10-/m0/s1
InChIKeyDERFIDAUDPENKJ-ZFKRWFGPSA-N
XLogP4.76
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide
CID 7720095
(2S)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 40529974
2-(4-chlorophenyl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135473290
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135614627
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-methylbutanamide
CID 4157167
N-[(2-chloro-6-fluorophenyl)methylideneamino]-2,2-diphenylacetamide
CID 4980565
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methylpropanamide
CID 14593053
N'-[(2-chloro-6-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
CID 3130667
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 94837853
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 7275439

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide (CID 94837850) is (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide is C[C@H](Sc1ccc(Cl)cc1)C(=O)N/N=C\c1c(F)cccc1Cl.
What is the InChIKey of (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
The InChIKey is DERFIDAUDPENKJ-ZFKRWFGPSA-N. The full InChI is InChI=1S/C16H13Cl2FN2OS/c1-10(23-12-7-5-11(17)6-8-12)16(22)21-20-9-13-14(18)3-2-4-15(13)19/h2-10H,1H3,(H,21,22)/b20-9-/t10-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide?
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide has a molecular weight of 371.26 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 94837850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).