[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C16H19ClN2O7S — CID 8736101

IUPAC[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19ClN2O7S/c1-25-13-3-2-11(17)7-12(13)16(22)19-18-14(20)8-26-15(21)6-10-4-5-27(23,24)9-10/h2-3,7,10H,4-6,8-9H2,1H3,(H,18,20)(H,19,22)/t10-/m1/s1
InChIKeyQGHUSUMWSWXSMM-SNVBAGLBSA-N
MW418.86 g/mol
LogP0.48
Rot. Bonds6

About [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736101) has the molecular formula C16H19ClN2O7S and a molecular weight of 418.86 g/mol. Its IUPAC name is [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736101
Molecular FormulaC16H19ClN2O7S
Molecular Weight418.86 g/mol
Exact Mass418.06
IUPAC Name[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H19ClN2O7S/c1-25-13-3-2-11(17)7-12(13)16(22)19-18-14(20)8-26-15(21)6-10-4-5-27(23,24)9-10/h2-3,7,10H,4-6,8-9H2,1H3,(H,18,20)(H,19,22)/t10-/m1/s1
InChIKeyQGHUSUMWSWXSMM-SNVBAGLBSA-N
XLogP0.48
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
(3R)-N'-(5-chloro-2-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9085274
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556550
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736461
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735999
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736014
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 4-methylpentanoate
CID 7848086
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
trans-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019931
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736251
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide
CID 8938735
(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 4668174

Frequently Asked Questions

What is the IUPAC name of [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 8736101) is [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is QGHUSUMWSWXSMM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19ClN2O7S/c1-25-13-3-2-11(17)7-12(13)16(22)19-18-14(20)8-26-15(21)6-10-4-5-27(23,24)9-10/h2-3,7,10H,4-6,8-9H2,1H3,(H,18,20)(H,19,22)/t10-/m1/s1.
What are the key properties of [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 418.86 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).