2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C26H28N2O4S2 — CID 59538347

IUPAC2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCC(=C1SC(=O)N(CC(=O)O)C1=O)c1ccc2c(c1)Sc1ccccc1N2CC
InChIInChI=1S/C26H28N2O4S2/c1-3-5-6-7-10-18(24-25(31)28(16-23(29)30)26(32)34-24)17-13-14-20-22(15-17)33-21-12-9-8-11-19(21)27(20)4-2/h8-9,11-15H,3-7,10,16H2,1-2H3,(H,29,30)
InChIKeyZHEBBYGNMRKXPV-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.77
Rot. Bonds9

About 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59538347) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID59538347
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCC(=C1SC(=O)N(CC(=O)O)C1=O)c1ccc2c(c1)Sc1ccccc1N2CC
InChIInChI=1S/C26H28N2O4S2/c1-3-5-6-7-10-18(24-25(31)28(16-23(29)30)26(32)34-24)17-13-14-20-22(15-17)33-21-12-9-8-11-19(21)27(20)4-2/h8-9,11-15H,3-7,10,16H2,1-2H3,(H,29,30)
InChIKeyZHEBBYGNMRKXPV-UHFFFAOYSA-N
XLogP6.77
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 59538347) is 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is CCCCCCC(=C1SC(=O)N(CC(=O)O)C1=O)c1ccc2c(c1)Sc1ccccc1N2CC.
What is the InChIKey of 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ZHEBBYGNMRKXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c1-3-5-6-7-10-18(24-25(31)28(16-23(29)30)26(32)34-24)17-13-14-20-22(15-17)33-21-12-9-8-11-19(21)27(20)4-2/h8-9,11-15H,3-7,10,16H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 496.65 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(10-ethylphenothiazin-3-yl)heptylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59538347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).