(2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide

C15H15BrN2O2S — CID 40592405

IUPAC(2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide
SMILESCc1oc(/C=N\NC(=O)[C@H](C)Sc2ccccc2)cc1Br
InChIInChI=1S/C15H15BrN2O2S/c1-10-14(16)8-12(20-10)9-17-18-15(19)11(2)21-13-6-4-3-5-7-13/h3-9,11H,1-2H3,(H,18,19)/b17-9-/t11-/m0/s1
InChIKeyHFBXYOIFEAZFOI-PKSBALPTSA-N
MW367.27 g/mol
LogP3.98
Rot. Bonds5

About (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide

(2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide (PubChem CID 40592405) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide
PubChem CID40592405
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name(2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide
SMILESCc1oc(/C=N\NC(=O)[C@H](C)Sc2ccccc2)cc1Br
InChIInChI=1S/C15H15BrN2O2S/c1-10-14(16)8-12(20-10)9-17-18-15(19)11(2)21-13-6-4-3-5-7-13/h3-9,11H,1-2H3,(H,18,19)/b17-9-/t11-/m0/s1
InChIKeyHFBXYOIFEAZFOI-PKSBALPTSA-N
XLogP3.98
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 53.98
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
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 2880053
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 3756517
(2S)-N-[(Z)-benzylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126128248
(2S)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 40529974
(2R)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 94837836
(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033327
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
CID 3110495
(2S)-N-[(4,5-dibromofuran-2-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 1034854
(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 137077961
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 137065289
(2R)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94838542

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide (CID 40592405) is (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide is Cc1oc(/C=N\NC(=O)[C@H](C)Sc2ccccc2)cc1Br.
What is the InChIKey of (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide?
The InChIKey is HFBXYOIFEAZFOI-PKSBALPTSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-10-14(16)8-12(20-10)9-17-18-15(19)11(2)21-13-6-4-3-5-7-13/h3-9,11H,1-2H3,(H,18,19)/b17-9-/t11-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide?
(2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide has a molecular weight of 367.27 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 40592405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).