N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide

C15H20N2O5S2 — CID 8938735

IUPACN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide
SMILESCOc1cc(SC)ccc1C(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S2/c1-22-13-8-11(23-2)3-4-12(13)15(19)17-16-14(18)7-10-5-6-24(20,21)9-10/h3-4,8,10H,5-7,9H2,1-2H3,(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyGHUIDVDSMHITEM-SNVBAGLBSA-N
MW372.47 g/mol
LogP1.00
Rot. Bonds5

About N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide

N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide (PubChem CID 8938735) has the molecular formula C15H20N2O5S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide
PubChem CID8938735
Molecular FormulaC15H20N2O5S2
Molecular Weight372.47 g/mol
Exact Mass372.08
IUPAC NameN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide
SMILESCOc1cc(SC)ccc1C(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S2/c1-22-13-8-11(23-2)3-4-12(13)15(19)17-16-14(18)7-10-5-6-24(20,21)9-10/h3-4,8,10H,5-7,9H2,1-2H3,(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyGHUIDVDSMHITEM-SNVBAGLBSA-N
XLogP1.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide
CID 8938936
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736101
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide
CID 55822290
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 46463707
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
CID 78987536
2-benzoyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938591
2-benzoyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938593
2-methoxy-N-[[3-[[(2-methoxy-4-methylsulfanylbenzoyl)amino]methyl]cyclohexyl]methyl]-4-methylsulfanylbenzamide
CID 3134403
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
3-(3,5-dimethoxyphenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]propanehydrazide
CID 46463274

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide?
The IUPAC name of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide (CID 8938735) is N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide.
What is the SMILES notation for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide?
The canonical SMILES for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide is COc1cc(SC)ccc1C(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide?
The InChIKey is GHUIDVDSMHITEM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20N2O5S2/c1-22-13-8-11(23-2)3-4-12(13)15(19)17-16-14(18)7-10-5-6-24(20,21)9-10/h3-4,8,10H,5-7,9H2,1-2H3,(H,16,18)(H,17,19)/t10-/m1/s1.
What are the key properties of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide?
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide has a molecular weight of 372.47 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide is sourced from PubChem (CID 8938735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).