ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate

C20H21ClN2O3S — CID 11058568

IUPACethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(Cl)ccc1N(C)C(=O)CC(=S)N(C)c1ccccc1
InChIInChI=1S/C20H21ClN2O3S/c1-4-26-20(25)16-12-14(21)10-11-17(16)23(3)18(24)13-19(27)22(2)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3
InChIKeyMNNZGDPROVVNDT-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.33
Rot. Bonds6

About ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate

ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate (PubChem CID 11058568) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate
PubChem CID11058568
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Nameethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(Cl)ccc1N(C)C(=O)CC(=S)N(C)c1ccccc1
InChIInChI=1S/C20H21ClN2O3S/c1-4-26-20(25)16-12-14(21)10-11-17(16)23(3)18(24)13-19(27)22(2)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3
InChIKeyMNNZGDPROVVNDT-UHFFFAOYSA-N
XLogP4.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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3-amino-N-methyl-N-phenyl-3-sulfanylidenepropanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate?
The IUPAC name of ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate (CID 11058568) is ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate?
The canonical SMILES for ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate is CCOC(=O)c1cc(Cl)ccc1N(C)C(=O)CC(=S)N(C)c1ccccc1.
What is the InChIKey of ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate?
The InChIKey is MNNZGDPROVVNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-4-26-20(25)16-12-14(21)10-11-17(16)23(3)18(24)13-19(27)22(2)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate?
ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate has a molecular weight of 404.92 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate is sourced from PubChem (CID 11058568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).