4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one

C22H19ClN2O4S2 — CID 59608636

IUPAC4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)NC3=O)c(Cl)c2)cc1
InChIInChI=1S/C22H19ClN2O4S2/c1-2-25-15(12-28-22(25)27)9-13-3-6-16(7-4-13)29-17-8-5-14(18(23)11-17)10-19-20(26)24-21(30)31-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,24,26,30)/b19-10+
InChIKeyOMYPYYDHVPHPHR-VXLYETTFSA-N
MW474.99 g/mol
LogP5.00
Rot. Bonds6

About 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one

4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one (PubChem CID 59608636) has the molecular formula C22H19ClN2O4S2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one
PubChem CID59608636
Molecular FormulaC22H19ClN2O4S2
Molecular Weight474.99 g/mol
Exact Mass474.05
IUPAC Name4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one
SMILESCCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)NC3=O)c(Cl)c2)cc1
InChIInChI=1S/C22H19ClN2O4S2/c1-2-25-15(12-28-22(25)27)9-13-3-6-16(7-4-13)29-17-8-5-14(18(23)11-17)10-19-20(26)24-21(30)31-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,24,26,30)/b19-10+
InChIKeyOMYPYYDHVPHPHR-VXLYETTFSA-N
XLogP5.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.00
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one (CID 59608636) is 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one is CCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)NC3=O)c(Cl)c2)cc1.
What is the InChIKey of 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one?
The InChIKey is OMYPYYDHVPHPHR-VXLYETTFSA-N. The full InChI is InChI=1S/C22H19ClN2O4S2/c1-2-25-15(12-28-22(25)27)9-13-3-6-16(7-4-13)29-17-8-5-14(18(23)11-17)10-19-20(26)24-21(30)31-19/h3-8,10-11,15H,2,9,12H2,1H3,(H,24,26,30)/b19-10+.
What are the key properties of 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one?
4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one has a molecular weight of 474.99 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59608636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).