[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate

C19H17NO5S3 — CID 2295210

IUPAC[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C19H17NO5S3/c1-24-16-10-14(8-9-15(16)25-28(2,22)23)11-17-18(21)20(19(26)27-17)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b17-11+
InChIKeyGHNMHQWZSZIWPB-GZTJUZNOSA-N
MW435.55 g/mol
LogP3.43
Rot. Bonds6

About [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate

[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 2295210) has the molecular formula C19H17NO5S3 and a molecular weight of 435.55 g/mol. Its IUPAC name is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID2295210
Molecular FormulaC19H17NO5S3
Molecular Weight435.55 g/mol
Exact Mass435.03
IUPAC Name[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C19H17NO5S3/c1-24-16-10-14(8-9-15(16)25-28(2,22)23)11-17-18(21)20(19(26)27-17)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b17-11+
InChIKeyGHNMHQWZSZIWPB-GZTJUZNOSA-N
XLogP3.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate (CID 2295210) is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate is COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OS(C)(=O)=O.
What is the InChIKey of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is GHNMHQWZSZIWPB-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H17NO5S3/c1-24-16-10-14(8-9-15(16)25-28(2,22)23)11-17-18(21)20(19(26)27-17)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b17-11+.
What are the key properties of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate?
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 435.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 2295210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).