2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C22H32N4O6S4 — CID 56695357

IUPAC2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCN(C)CCOC(=O)CCCN1C(=O)/C(=C2/SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)SC1=S
InChIInChI=1S/C22H32N4O6S4/c1-23(2)11-13-31-15(27)7-5-9-25-19(29)17(35-21(25)33)18-20(30)26(22(34)36-18)10-6-8-16(28)32-14-12-24(3)4/h5-14H2,1-4H3/b18-17-
InChIKeyGZWYTPGFLHCIAW-ZCXUNETKSA-N
MW576.79 g/mol
LogP1.69
Rot. Bonds14

About 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 56695357) has the molecular formula C22H32N4O6S4 and a molecular weight of 576.79 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
PubChem CID56695357
Molecular FormulaC22H32N4O6S4
Molecular Weight576.79 g/mol
Exact Mass576.12
IUPAC Name2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
SMILESCN(C)CCOC(=O)CCCN1C(=O)/C(=C2/SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)SC1=S
InChIInChI=1S/C22H32N4O6S4/c1-23(2)11-13-31-15(27)7-5-9-25-19(29)17(35-21(25)33)18-20(30)26(22(34)36-18)10-6-8-16(28)32-14-12-24(3)4/h5-14H2,1-4H3/b18-17-
InChIKeyGZWYTPGFLHCIAW-ZCXUNETKSA-N
XLogP1.69
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 56695357) is 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CN(C)CCOC(=O)CCCN1C(=O)/C(=C2/SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)SC1=S.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
The InChIKey is GZWYTPGFLHCIAW-ZCXUNETKSA-N. The full InChI is InChI=1S/C22H32N4O6S4/c1-23(2)11-13-31-15(27)7-5-9-25-19(29)17(35-21(25)33)18-20(30)26(22(34)36-18)10-6-8-16(28)32-14-12-24(3)4/h5-14H2,1-4H3/b18-17-.
What are the key properties of 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?
2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 576.79 g/mol, XLogP of 1.69, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[(5Z)-5-[3-[4-[2-(dimethylamino)ethoxy]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 56695357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).