methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C21H19N3O4S2 — CID 1332352

IUPACmethyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIInChI=1S/C21H19N3O4S2/c1-28-20(27)15-9-7-14(8-10-15)13-16-19(26)24(21(29)30-16)12-4-6-18(25)23-17-5-2-3-11-22-17/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,22,23,25)/b16-13+
InChIKeyBTEDODWSZRAROT-DTQAZKPQSA-N
MW441.53 g/mol
LogP3.49
Rot. Bonds7

About methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 1332352) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID1332352
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Namemethyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIInChI=1S/C21H19N3O4S2/c1-28-20(27)15-9-7-14(8-10-15)13-16-19(26)24(21(29)30-16)12-4-6-18(25)23-17-5-2-3-11-22-17/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,22,23,25)/b16-13+
InChIKeyBTEDODWSZRAROT-DTQAZKPQSA-N
XLogP3.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 1332352) is methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is BTEDODWSZRAROT-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-28-20(27)15-9-7-14(8-10-15)13-16-19(26)24(21(29)30-16)12-4-6-18(25)23-17-5-2-3-11-22-17/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,22,23,25)/b16-13+.
What are the key properties of methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?
methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 441.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[4-oxo-3-[4-oxo-4-(pyridin-2-ylamino)butyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 1332352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).