methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate

C18H16N2O3S2 — CID 1363015

IUPACmethyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=S)NC3=O)c2C)cc1
InChIInChI=1S/C18H16N2O3S2/c1-10-8-13(9-15-16(21)19-18(24)25-15)11(2)20(10)14-6-4-12(5-7-14)17(22)23-3/h4-9H,1-3H3,(H,19,21,24)/b15-9+
InChIKeySBSYDSUAXFYGMG-OQLLNIDSSA-N
MW372.47 g/mol
LogP3.37
Rot. Bonds3

About methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate (PubChem CID 1363015) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
PubChem CID1363015
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Namemethyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=S)NC3=O)c2C)cc1
InChIInChI=1S/C18H16N2O3S2/c1-10-8-13(9-15-16(21)19-18(24)25-15)11(2)20(10)14-6-4-12(5-7-14)17(22)23-3/h4-9H,1-3H3,(H,19,21,24)/b15-9+
InChIKeySBSYDSUAXFYGMG-OQLLNIDSSA-N
XLogP3.37
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate (CID 1363015) is methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=S)NC3=O)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
The InChIKey is SBSYDSUAXFYGMG-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-10-8-13(9-15-16(21)19-18(24)25-15)11(2)20(10)14-6-4-12(5-7-14)17(22)23-3/h4-9H,1-3H3,(H,19,21,24)/b15-9+.
What are the key properties of methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate has a molecular weight of 372.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 1363015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).