ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate

C27H27N3O6S3 — CID 155562776

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)CN1C(=O)/C(=C\c2ccc3c(c2)Sc2ccccc2N3C)SC1=S
InChIInChI=1S/C27H27N3O6S3/c1-4-35-24(32)15-29(16-25(33)36-5-2)23(31)14-30-26(34)22(39-27(30)37)13-17-10-11-19-21(12-17)38-20-9-7-6-8-18(20)28(19)3/h6-13H,4-5,14-16H2,1-3H3/b22-13+
InChIKeyROIRNZGUYPHTLL-LPYMAVHISA-N
MW585.73 g/mol
LogP4.08
Rot. Bonds9

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate (PubChem CID 155562776) has the molecular formula C27H27N3O6S3 and a molecular weight of 585.73 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate
PubChem CID155562776
Molecular FormulaC27H27N3O6S3
Molecular Weight585.73 g/mol
Exact Mass585.11
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)CN1C(=O)/C(=C\c2ccc3c(c2)Sc2ccccc2N3C)SC1=S
InChIInChI=1S/C27H27N3O6S3/c1-4-35-24(32)15-29(16-25(33)36-5-2)23(31)14-30-26(34)22(39-27(30)37)13-17-10-11-19-21(12-17)38-20-9-7-6-8-18(20)28(19)3/h6-13H,4-5,14-16H2,1-3H3/b22-13+
InChIKeyROIRNZGUYPHTLL-LPYMAVHISA-N
XLogP4.08
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate (CID 155562776) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate is CCOC(=O)CN(CC(=O)OCC)C(=O)CN1C(=O)/C(=C\c2ccc3c(c2)Sc2ccccc2N3C)SC1=S.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The InChIKey is ROIRNZGUYPHTLL-LPYMAVHISA-N. The full InChI is InChI=1S/C27H27N3O6S3/c1-4-35-24(32)15-29(16-25(33)36-5-2)23(31)14-30-26(34)22(39-27(30)37)13-17-10-11-19-21(12-17)38-20-9-7-6-8-18(20)28(19)3/h6-13H,4-5,14-16H2,1-3H3/b22-13+.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate has a molecular weight of 585.73 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate is sourced from PubChem (CID 155562776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).