(Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine

C23H21NO4S-2 — CID 45479734

IUPAC(Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine
SMILESCN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H19NS.C4H4O4/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyIPANUAHQWFDVAG-BTJKTKAUSA-L
MW407.49 g/mol
LogP1.72
Rot. Bonds2

About (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine

(Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine (PubChem CID 45479734) has the molecular formula C23H21NO4S-2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine
PubChem CID45479734
Molecular FormulaC23H21NO4S-2
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name(Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine
SMILESCN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H19NS.C4H4O4/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyIPANUAHQWFDVAG-BTJKTKAUSA-L
XLogP1.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine?
The IUPAC name of (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine (CID 45479734) is (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine.
What is the SMILES notation for (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine?
The canonical SMILES for (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine is CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine?
The InChIKey is IPANUAHQWFDVAG-BTJKTKAUSA-L. The full InChI is InChI=1S/C19H19NS.C4H4O4/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine?
(Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine has a molecular weight of 407.49 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;1-methyl-4-thioxanthen-9-ylidenepiperidine is sourced from PubChem (CID 45479734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).