(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide

C17H23ClN2O5S — CID 1489954

IUPAC(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide
SMILESCc1cc(O[C@@H](C)C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C17H23ClN2O5S/c1-10-6-14(7-11(2)16(10)18)25-12(3)17(22)20-19-15(21)8-13-4-5-26(23,24)9-13/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,19,21)(H,20,22)/t12-,13-/m0/s1
InChIKeyKNZHMOPXPZKHAK-STQMWFEESA-N
MW402.90 g/mol
LogP1.70
Rot. Bonds5

About (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide

(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide (PubChem CID 1489954) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide
PubChem CID1489954
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide
SMILESCc1cc(O[C@@H](C)C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C17H23ClN2O5S/c1-10-6-14(7-11(2)16(10)18)25-12(3)17(22)20-19-15(21)8-13-4-5-26(23,24)9-13/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,19,21)(H,20,22)/t12-,13-/m0/s1
InChIKeyKNZHMOPXPZKHAK-STQMWFEESA-N
XLogP1.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 51.70
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

(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9160548
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
CID 8939037
[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8936297
1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea
CID 2206816
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8939667
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40646235
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
CID 4503596
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-(1-methylpiperidin-4-yl)propanamide
CID 95712610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide?
The IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide (CID 1489954) is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide.
What is the SMILES notation for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide?
The canonical SMILES for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide is Cc1cc(O[C@@H](C)C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl.
What is the InChIKey of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide?
The InChIKey is KNZHMOPXPZKHAK-STQMWFEESA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-10-6-14(7-11(2)16(10)18)25-12(3)17(22)20-19-15(21)8-13-4-5-26(23,24)9-13/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,19,21)(H,20,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide?
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide has a molecular weight of 402.90 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide is sourced from PubChem (CID 1489954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).