[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate

C19H15NO4S2 — CID 6510519

IUPAC[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C19H15NO4S2/c1-11-4-3-5-13(8-11)18(22)24-14-7-6-12(9-15(14)23-2)10-16-17(21)20-19(25)26-16/h3-10H,1-2H3,(H,20,21,25)/b16-10+
InChIKeyXWIKWQODBBBZKY-MHWRWJLKSA-N
MW385.47 g/mol
LogP3.71
Rot. Bonds4

About [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate

[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate (PubChem CID 6510519) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
PubChem CID6510519
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C19H15NO4S2/c1-11-4-3-5-13(8-11)18(22)24-14-7-6-12(9-15(14)23-2)10-16-17(21)20-19(25)26-16/h3-10H,1-2H3,(H,20,21,25)/b16-10+
InChIKeyXWIKWQODBBBZKY-MHWRWJLKSA-N
XLogP3.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate (CID 6510519) is [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate is COc1cc(/C=C2/SC(=S)NC2=O)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate?
The InChIKey is XWIKWQODBBBZKY-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H15NO4S2/c1-11-4-3-5-13(8-11)18(22)24-14-7-6-12(9-15(14)23-2)10-16-17(21)20-19(25)26-16/h3-10H,1-2H3,(H,20,21,25)/b16-10+.
What are the key properties of [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate?
[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate has a molecular weight of 385.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 6510519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).