(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H14ClNO3S2 — CID 1351070

IUPAC(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C14H14ClNO3S2/c1-7(2)19-12-9(15)4-8(5-10(12)18-3)6-11-13(17)16-14(20)21-11/h4-7H,1-3H3,(H,16,17,20)/b11-6+
InChIKeyJYZUIZIAIPOIDF-IZZDOVSWSA-N
MW343.86 g/mol
LogP3.62
Rot. Bonds4

About (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1351070) has the molecular formula C14H14ClNO3S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1351070
Molecular FormulaC14H14ClNO3S2
Molecular Weight343.86 g/mol
Exact Mass343.01
IUPAC Name(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C14H14ClNO3S2/c1-7(2)19-12-9(15)4-8(5-10(12)18-3)6-11-13(17)16-14(20)21-11/h4-7H,1-3H3,(H,16,17,20)/b11-6+
InChIKeyJYZUIZIAIPOIDF-IZZDOVSWSA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1351070) is (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OC(C)C.
What is the InChIKey of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JYZUIZIAIPOIDF-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H14ClNO3S2/c1-7(2)19-12-9(15)4-8(5-10(12)18-3)6-11-13(17)16-14(20)21-11/h4-7H,1-3H3,(H,16,17,20)/b11-6+.
What are the key properties of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1351070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).