[(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate

C23H27ClN2O2S — CID 88591584

IUPAC[(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C(=O)O/N=C(\CCSc1ccc(Cl)cc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C23H27ClN2O2S/c1-23(2,26-15-6-7-16-26)22(27)28-25-21(18-8-4-3-5-9-18)14-17-29-20-12-10-19(24)11-13-20/h3-5,8-13H,6-7,14-17H2,1-2H3/b25-21+
InChIKeyDZRMUHJINLLSBW-NJNXFGOHSA-N
MW431.00 g/mol
LogP5.64
Rot. Bonds8

About [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate

[(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate (PubChem CID 88591584) has the molecular formula C23H27ClN2O2S and a molecular weight of 431.00 g/mol. Its IUPAC name is [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Name[(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
PubChem CID88591584
Molecular FormulaC23H27ClN2O2S
Molecular Weight431.00 g/mol
Exact Mass430.15
IUPAC Name[(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C(=O)O/N=C(\CCSc1ccc(Cl)cc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C23H27ClN2O2S/c1-23(2,26-15-6-7-16-26)22(27)28-25-21(18-8-4-3-5-9-18)14-17-29-20-12-10-19(24)11-13-20/h3-5,8-13H,6-7,14-17H2,1-2H3/b25-21+
InChIKeyDZRMUHJINLLSBW-NJNXFGOHSA-N
XLogP5.64
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.00
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?
The IUPAC name of [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate (CID 88591584) is [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate is CC(C)(C(=O)O/N=C(\CCSc1ccc(Cl)cc1)c1ccccc1)N1CCCC1.
What is the InChIKey of [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?
The InChIKey is DZRMUHJINLLSBW-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H27ClN2O2S/c1-23(2,26-15-6-7-16-26)22(27)28-25-21(18-8-4-3-5-9-18)14-17-29-20-12-10-19(24)11-13-20/h3-5,8-13H,6-7,14-17H2,1-2H3/b25-21+.
What are the key properties of [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?
[(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate has a molecular weight of 431.00 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 88591584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).