N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide

C20H20N4O3S — CID 9059948

IUPACN'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide
SMILESCc1ccc(N2C(=O)CN=C2S[C@@H](C)C(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-13-8-10-16(11-9-13)24-17(25)12-21-20(24)28-14(2)18(26)22-23-19(27)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,22,26)(H,23,27)/t14-/m0/s1
InChIKeyBYMAINBFTLTUJS-AWEZNQCLSA-N
MW396.47 g/mol
LogP2.28
Rot. Bonds4

About N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide

N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide (PubChem CID 9059948) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide
PubChem CID9059948
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide
SMILESCc1ccc(N2C(=O)CN=C2S[C@@H](C)C(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H20N4O3S/c1-13-8-10-16(11-9-13)24-17(25)12-21-20(24)28-14(2)18(26)22-23-19(27)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,22,26)(H,23,27)/t14-/m0/s1
InChIKeyBYMAINBFTLTUJS-AWEZNQCLSA-N
XLogP2.28
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-ethyl-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanamide
CID 8638098
(2R)-N-(3-fluorophenyl)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanamide
CID 8941554
(2S)-N-(4-methoxyphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanamide
CID 8941543
(2S)-N-(3-cyanothiophen-2-yl)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanamide
CID 8941742
(2R)-N-(3,4-dimethoxyphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanamide
CID 8941661
1-(4-methylphenyl)-2-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]sulfanyl-4H-imidazol-5-one
CID 8638042
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanamide
CID 8941693
N'-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide
CID 9066432
N'-[(2S)-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoyl]benzohydrazide
CID 9059598
N'-[(2R)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 26006165
N'-[(2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropanoyl]benzohydrazide
CID 8953217
N'-[(2R)-2-(1-methyltetrazol-5-yl)sulfanylpropanoyl]benzohydrazide
CID 8873153

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide?
The IUPAC name of N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide (CID 9059948) is N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide?
The canonical SMILES for N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide is Cc1ccc(N2C(=O)CN=C2S[C@@H](C)C(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide?
The InChIKey is BYMAINBFTLTUJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-8-10-16(11-9-13)24-17(25)12-21-20(24)28-14(2)18(26)22-23-19(27)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,22,26)(H,23,27)/t14-/m0/s1.
What are the key properties of N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide?
N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide has a molecular weight of 396.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[[1-(4-methylphenyl)-5-oxo-4H-imidazol-2-yl]sulfanyl]propanoyl]benzohydrazide is sourced from PubChem (CID 9059948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).