2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide

C19H18ClNO5S — CID 69083132

IUPAC2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide
SMILESO=C(COc1ccc(Cl)c2c(=O)c3ccccc3sc12)N(CCO)CCO
InChIInChI=1S/C19H18ClNO5S/c20-13-5-6-14(26-11-16(24)21(7-9-22)8-10-23)19-17(13)18(25)12-3-1-2-4-15(12)27-19/h1-6,22-23H,7-11H2
InChIKeyAOFKBBYOYMFIHI-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.26
Rot. Bonds7

About 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide

2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide (PubChem CID 69083132) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide
PubChem CID69083132
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide
SMILESO=C(COc1ccc(Cl)c2c(=O)c3ccccc3sc12)N(CCO)CCO
InChIInChI=1S/C19H18ClNO5S/c20-13-5-6-14(26-11-16(24)21(7-9-22)8-10-23)19-17(13)18(25)12-3-1-2-4-15(12)27-19/h1-6,22-23H,7-11H2
InChIKeyAOFKBBYOYMFIHI-UHFFFAOYSA-N
XLogP2.26
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide?
The IUPAC name of 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide (CID 69083132) is 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide is O=C(COc1ccc(Cl)c2c(=O)c3ccccc3sc12)N(CCO)CCO.
What is the InChIKey of 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide?
The InChIKey is AOFKBBYOYMFIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c20-13-5-6-14(26-11-16(24)21(7-9-22)8-10-23)19-17(13)18(25)12-3-1-2-4-15(12)27-19/h1-6,22-23H,7-11H2.
What are the key properties of 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide?
2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide has a molecular weight of 407.88 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide is sourced from PubChem (CID 69083132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).