(1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate

C25H23NO4S2 — CID 123162311

IUPAC(1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate
SMILESCOc1ccc(OC(C)(C)C(=O)ON=C(C)c2ccc3c(c2)Sc2ccccc2S3)cc1
InChIInChI=1S/C25H23NO4S2/c1-16(17-9-14-22-23(15-17)32-21-8-6-5-7-20(21)31-22)26-30-24(27)25(2,3)29-19-12-10-18(28-4)11-13-19/h5-15H,1-4H3
InChIKeyHPOFSOWBANKZPR-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.44
Rot. Bonds6

About (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate

(1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate (PubChem CID 123162311) has the molecular formula C25H23NO4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name(1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate
PubChem CID123162311
Molecular FormulaC25H23NO4S2
Molecular Weight465.60 g/mol
Exact Mass465.11
IUPAC Name(1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate
SMILESCOc1ccc(OC(C)(C)C(=O)ON=C(C)c2ccc3c(c2)Sc2ccccc2S3)cc1
InChIInChI=1S/C25H23NO4S2/c1-16(17-9-14-22-23(15-17)32-21-8-6-5-7-20(21)31-22)26-30-24(27)25(2,3)29-19-12-10-18(28-4)11-13-19/h5-15H,1-4H3
InChIKeyHPOFSOWBANKZPR-UHFFFAOYSA-N
XLogP6.44
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate?
The IUPAC name of (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate (CID 123162311) is (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate.
What is the SMILES notation for (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate?
The canonical SMILES for (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate is COc1ccc(OC(C)(C)C(=O)ON=C(C)c2ccc3c(c2)Sc2ccccc2S3)cc1.
What is the InChIKey of (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate?
The InChIKey is HPOFSOWBANKZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S2/c1-16(17-9-14-22-23(15-17)32-21-8-6-5-7-20(21)31-22)26-30-24(27)25(2,3)29-19-12-10-18(28-4)11-13-19/h5-15H,1-4H3.
What are the key properties of (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate?
(1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate has a molecular weight of 465.60 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-thianthren-2-ylethylideneamino) 2-(4-methoxyphenoxy)-2-methylpropanoate is sourced from PubChem (CID 123162311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).