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

C23H27ClN2O2S — CID 123326283

IUPAC[[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C(=O)ON=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
InChIKeyDZRMUHJINLLSBW-UHFFFAOYSA-N
MW431.00 g/mol
LogP5.64
Rot. Bonds8

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

[[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate (PubChem CID 123326283) has the molecular formula C23H27ClN2O2S and a molecular weight of 431.00 g/mol. Its IUPAC name is [[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Name[[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
PubChem CID123326283
Molecular FormulaC23H27ClN2O2S
Molecular Weight431.00 g/mol
Exact Mass430.15
IUPAC Name[[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C(=O)ON=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
InChIKeyDZRMUHJINLLSBW-UHFFFAOYSA-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 [[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?
The IUPAC name of [[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate (CID 123326283) is [[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for [[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for [[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate is CC(C)(C(=O)ON=C(CCSc1ccc(Cl)cc1)c1ccccc1)N1CCCC1.
What is the InChIKey of [[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?
The InChIKey is DZRMUHJINLLSBW-UHFFFAOYSA-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.
What are the key properties of [[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate?
[[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 [[3-(4-chlorophenyl)sulfanyl-1-phenylpropylidene]amino] 2-methyl-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 123326283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).