(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide

C15H15ClN2OS2 — CID 94837853

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCc1ccsc1/C=N\NC(=O)[C@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2OS2/c1-10-7-8-20-14(10)9-17-18-15(19)11(2)21-13-5-3-12(16)4-6-13/h3-9,11H,1-2H3,(H,18,19)/b17-9-/t11-/m0/s1
InChIKeyRPCYMVFWHHQXBB-PKSBALPTSA-N
MW338.89 g/mol
LogP4.34
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide

(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide (PubChem CID 94837853) has the molecular formula C15H15ClN2OS2 and a molecular weight of 338.89 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
PubChem CID94837853
Molecular FormulaC15H15ClN2OS2
Molecular Weight338.89 g/mol
Exact Mass338.03
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCc1ccsc1/C=N\NC(=O)[C@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2OS2/c1-10-7-8-20-14(10)9-17-18-15(19)11(2)21-13-5-3-12(16)4-6-13/h3-9,11H,1-2H3,(H,18,19)/b17-9-/t11-/m0/s1
InChIKeyRPCYMVFWHHQXBB-PKSBALPTSA-N
XLogP4.34
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.89
LogP ≤ 54.34
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

(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 126127045
(2R)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 94837836
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 9121577
2-(4-chlorophenyl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135473290
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]propanamide
CID 7720095
(2S)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 94837850
2-(4-chlorophenyl)sulfanyl-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135614627
(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126122182
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850888
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 137065289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide (CID 94837853) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide is Cc1ccsc1/C=N\NC(=O)[C@H](C)Sc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The InChIKey is RPCYMVFWHHQXBB-PKSBALPTSA-N. The full InChI is InChI=1S/C15H15ClN2OS2/c1-10-7-8-20-14(10)9-17-18-15(19)11(2)21-13-5-3-12(16)4-6-13/h3-9,11H,1-2H3,(H,18,19)/b17-9-/t11-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide has a molecular weight of 338.89 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 94837853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).