(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H14ClNO2S2 — CID 2270927

IUPAC(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(Cl)cc1/C=C1/SC(=S)N(CC)C1=O
InChIInChI=1S/C14H14ClNO2S2/c1-3-16-13(17)12(20-14(16)19)8-9-7-10(15)5-6-11(9)18-4-2/h5-8H,3-4H2,1-2H3/b12-8+
InChIKeyNTAYAHYIYZZYEP-XYOKQWHBSA-N
MW327.86 g/mol
LogP3.96
Rot. Bonds4

About (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2270927) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2270927
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(Cl)cc1/C=C1/SC(=S)N(CC)C1=O
InChIInChI=1S/C14H14ClNO2S2/c1-3-16-13(17)12(20-14(16)19)8-9-7-10(15)5-6-11(9)18-4-2/h5-8H,3-4H2,1-2H3/b12-8+
InChIKeyNTAYAHYIYZZYEP-XYOKQWHBSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 2262658
CID 2262658
CID 16411900
CID 16411900
CID 2271191
CID 2271191
CID 2139159
CID 2139159
CID 16429302
CID 16429302
CID 233037
CID 233037
CID 1325815
CID 1325815
CID 16634008
CID 16634008
CID 2145767
CID 2145767
CID 2277683
CID 2277683
CID 1636620
CID 1636620
CID 71569385
CID 71569385

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2270927) is (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(Cl)cc1/C=C1/SC(=S)N(CC)C1=O.
What is the InChIKey of (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NTAYAHYIYZZYEP-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c1-3-16-13(17)12(20-14(16)19)8-9-7-10(15)5-6-11(9)18-4-2/h5-8H,3-4H2,1-2H3/b12-8+.
What are the key properties of (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 327.86 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2270927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).