10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid

C16H14ClNO4S — CID 155565208

IUPAC10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1N2CCCCl
InChIInChI=1S/C16H14ClNO4S/c17-8-3-9-18-12-4-1-2-5-14(12)23(21,22)15-10-11(16(19)20)6-7-13(15)18/h1-2,4-7,10H,3,8-9H2,(H,19,20)
InChIKeyPUJGJTXIOSURCX-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.30
Rot. Bonds4

About 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid

10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid (PubChem CID 155565208) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid.

Molecular Properties

Compound Name10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid
PubChem CID155565208
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1N2CCCCl
InChIInChI=1S/C16H14ClNO4S/c17-8-3-9-18-12-4-1-2-5-14(12)23(21,22)15-10-11(16(19)20)6-7-13(15)18/h1-2,4-7,10H,3,8-9H2,(H,19,20)
InChIKeyPUJGJTXIOSURCX-UHFFFAOYSA-N
XLogP3.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid?
The IUPAC name of 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid (CID 155565208) is 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid.
What is the SMILES notation for 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid?
The canonical SMILES for 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1N2CCCCl.
What is the InChIKey of 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid?
The InChIKey is PUJGJTXIOSURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c17-8-3-9-18-12-4-1-2-5-14(12)23(21,22)15-10-11(16(19)20)6-7-13(15)18/h1-2,4-7,10H,3,8-9H2,(H,19,20).
What are the key properties of 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid?
10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid has a molecular weight of 351.81 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chloropropyl)-5,5-dioxophenothiazine-3-carboxylic acid is sourced from PubChem (CID 155565208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).