methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C22H28N2O5S2 — CID 4759551

IUPACmethyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCN(CCO)C(=O)CCCCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)SC1=S
InChIInChI=1S/C22H28N2O5S2/c1-3-23(13-14-25)19(26)7-5-4-6-12-24-20(27)18(31-22(24)30)15-16-8-10-17(11-9-16)21(28)29-2/h8-11,15,25H,3-7,12-14H2,1-2H3
InChIKeyWBJDQDGOLCXXIA-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.08
Rot. Bonds11

About methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4759551) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID4759551
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Namemethyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCN(CCO)C(=O)CCCCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)SC1=S
InChIInChI=1S/C22H28N2O5S2/c1-3-23(13-14-25)19(26)7-5-4-6-12-24-20(27)18(31-22(24)30)15-16-8-10-17(11-9-16)21(28)29-2/h8-11,15,25H,3-7,12-14H2,1-2H3
InChIKeyWBJDQDGOLCXXIA-UHFFFAOYSA-N
XLogP3.08
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate with MolForge

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Related Compounds

10-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429246
methyl 4-[[3-(4-methoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4758589
methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759476
methyl 4-[(Z)-[4-oxo-3-(6-oxo-6-pyrrolidin-1-ylhexyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203890
methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2911277
methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203839
N-benzyl-N-(2-hydroxyethyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203448
N-benzyl-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
CID 6203321
methyl 4-[(Z)-[3-[6-(cyclopentylamino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203899
methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759527
methyl 4-[(Z)-[3-[4-(N-benzylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203060
4-[(Z)-[3-(6-methoxy-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 19195847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4759551) is methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is CCN(CCO)C(=O)CCCCCN1C(=O)C(=Cc2ccc(C(=O)OC)cc2)SC1=S.
What is the InChIKey of methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is WBJDQDGOLCXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-3-23(13-14-25)19(26)7-5-4-6-12-24-20(27)18(31-22(24)30)15-16-8-10-17(11-9-16)21(28)29-2/h8-11,15,25H,3-7,12-14H2,1-2H3.
What are the key properties of methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 464.61 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4759551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).