2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide

C15H10Cl2N2O5S — CID 88666214

IUPAC2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide
SMILESNC(=O)C(C=S)Oc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10Cl2N2O5S/c16-8-1-4-12(10(17)5-8)23-9-2-3-11(19(21)22)13(6-9)24-14(7-25)15(18)20/h1-7,14H,(H2,18,20)
InChIKeyXWUHQYSVVSKCAB-UHFFFAOYSA-N
MW401.23 g/mol
LogP3.93
Rot. Bonds7

About 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide

2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide (PubChem CID 88666214) has the molecular formula C15H10Cl2N2O5S and a molecular weight of 401.23 g/mol. Its IUPAC name is 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide
PubChem CID88666214
Molecular FormulaC15H10Cl2N2O5S
Molecular Weight401.23 g/mol
Exact Mass399.97
IUPAC Name2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide
SMILESNC(=O)C(C=S)Oc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10Cl2N2O5S/c16-8-1-4-12(10(17)5-8)23-9-2-3-11(19(21)22)13(6-9)24-14(7-25)15(18)20/h1-7,14H,(H2,18,20)
InChIKeyXWUHQYSVVSKCAB-UHFFFAOYSA-N
XLogP3.93
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,2-dichloroethenoxy)-4-(2,4-dichlorophenoxy)-1-nitrobenzene
CID 71395855
2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide
CID 70560532
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
2-[[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]methyl]oxirane
CID 71387086
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
4-(2,4-dichlorophenoxy)-1-nitro-2-prop-2-enylsulfonylbenzene
CID 134107424
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
CID 12569011
ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate
CID 54209804

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide?
The IUPAC name of 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide (CID 88666214) is 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide.
What is the SMILES notation for 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide?
The canonical SMILES for 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide is NC(=O)C(C=S)Oc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide?
The InChIKey is XWUHQYSVVSKCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O5S/c16-8-1-4-12(10(17)5-8)23-9-2-3-11(19(21)22)13(6-9)24-14(7-25)15(18)20/h1-7,14H,(H2,18,20).
What are the key properties of 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide?
2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide has a molecular weight of 401.23 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide is sourced from PubChem (CID 88666214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).