ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate

C16H22ClNO4S — CID 177495520

IUPACethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\OCCC(C)(C)O)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO4S/c1-4-21-14(19)11-18-15(22-10-9-16(2,3)20)23-13-7-5-12(17)6-8-13/h5-8,20H,4,9-11H2,1-3H3/b18-15+
InChIKeySPWMBAJAMSKGRW-OBGWFSINSA-N
MW359.88 g/mol
LogP3.53
Rot. Bonds7

About ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate

ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate (PubChem CID 177495520) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate
PubChem CID177495520
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Nameethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate
SMILESCCOC(=O)C/N=C(\OCCC(C)(C)O)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO4S/c1-4-21-14(19)11-18-15(22-10-9-16(2,3)20)23-13-7-5-12(17)6-8-13/h5-8,20H,4,9-11H2,1-3H3/b18-15+
InChIKeySPWMBAJAMSKGRW-OBGWFSINSA-N
XLogP3.53
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[[chloro-(4-chlorophenyl)sulfanylmethylidene]amino]acetate
CID 134989485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate?
The IUPAC name of ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate (CID 177495520) is ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate is CCOC(=O)C/N=C(\OCCC(C)(C)O)Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate?
The InChIKey is SPWMBAJAMSKGRW-OBGWFSINSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-4-21-14(19)11-18-15(22-10-9-16(2,3)20)23-13-7-5-12(17)6-8-13/h5-8,20H,4,9-11H2,1-3H3/b18-15+.
What are the key properties of ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate?
ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate has a molecular weight of 359.88 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-chlorophenyl)sulfanyl-(3-hydroxy-3-methylbutoxy)methylidene]amino]acetate is sourced from PubChem (CID 177495520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).