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

C16H17BrN2O2S — CID 7258555

IUPAC(2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide
SMILESCc1oc(/C=N\NC(=O)[C@H](C)SCc2ccccc2)cc1Br
InChIInChI=1S/C16H17BrN2O2S/c1-11-15(17)8-14(21-11)9-18-19-16(20)12(2)22-10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,19,20)/b18-9-/t12-/m0/s1
InChIKeyBYOXMQNVFAQRGF-PGQWVYTBSA-N
MW381.30 g/mol
LogP4.12
Rot. Bonds6

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

(2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide (PubChem CID 7258555) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide
PubChem CID7258555
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name(2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide
SMILESCc1oc(/C=N\NC(=O)[C@H](C)SCc2ccccc2)cc1Br
InChIInChI=1S/C16H17BrN2O2S/c1-11-15(17)8-14(21-11)9-18-19-16(20)12(2)22-10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,19,20)/b18-9-/t12-/m0/s1
InChIKeyBYOXMQNVFAQRGF-PGQWVYTBSA-N
XLogP4.12
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.12
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)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 40592405
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 2880053
(2R)-2-benzylsulfanyl-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]propanamide
CID 40840186
2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3110453
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 3756517
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850988
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
(2S)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92663521
(2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92663520
2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
CID 3110478
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 3110461
(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide (CID 7258555) is (2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide is Cc1oc(/C=N\NC(=O)[C@H](C)SCc2ccccc2)cc1Br.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide?
The InChIKey is BYOXMQNVFAQRGF-PGQWVYTBSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-11-15(17)8-14(21-11)9-18-19-16(20)12(2)22-10-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,19,20)/b18-9-/t12-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide?
(2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide has a molecular weight of 381.30 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 7258555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).