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

C11H8ClNO3S2 — CID 1269277

IUPAC(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(Cl)cc(/C=C2/SC(=S)NC2=O)c1O
InChIInChI=1S/C11H8ClNO3S2/c1-16-7-4-6(12)2-5(9(7)14)3-8-10(15)13-11(17)18-8/h2-4,14H,1H3,(H,13,15,17)/b8-3+
InChIKeyNDTYSWPXHYFXRQ-FPYGCLRLSA-N
MW301.78 g/mol
LogP2.54
Rot. Bonds2

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

(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1269277) has the molecular formula C11H8ClNO3S2 and a molecular weight of 301.78 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1269277
Molecular FormulaC11H8ClNO3S2
Molecular Weight301.78 g/mol
Exact Mass300.96
IUPAC Name(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(Cl)cc(/C=C2/SC(=S)NC2=O)c1O
InChIInChI=1S/C11H8ClNO3S2/c1-16-7-4-6(12)2-5(9(7)14)3-8-10(15)13-11(17)18-8/h2-4,14H,1H3,(H,13,15,17)/b8-3+
InChIKeyNDTYSWPXHYFXRQ-FPYGCLRLSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.54
H-Bond Donors ≤ 52
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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Related Compounds

5-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895141
5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136700717
(5Z)-5-[(5-hydroxy-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122579907
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844355
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54344613
(5Z)-5-[(2,5-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243032
5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57374075
5-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2844824
(5Z)-5-[[5-(2,4-dichlorophenyl)-2-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643002

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1269277) is (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(Cl)cc(/C=C2/SC(=S)NC2=O)c1O.
What is the InChIKey of (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NDTYSWPXHYFXRQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H8ClNO3S2/c1-16-7-4-6(12)2-5(9(7)14)3-8-10(15)13-11(17)18-8/h2-4,14H,1H3,(H,13,15,17)/b8-3+.
What are the key properties of (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 301.78 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1269277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).