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

C18H15ClN2O2S2 — CID 1354611

IUPAC(5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1/SC(=S)N(CNc2ccccc2Cl)C1=O
InChIInChI=1S/C18H15ClN2O2S2/c1-23-15-9-5-2-6-12(15)10-16-17(22)21(18(24)25-16)11-20-14-8-4-3-7-13(14)19/h2-10,20H,11H2,1H3/b16-10+
InChIKeyUQCRTWVWYDXOJH-MHWRWJLKSA-N
MW390.92 g/mol
LogP4.62
Rot. Bonds5

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

(5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1354611) has the molecular formula C18H15ClN2O2S2 and a molecular weight of 390.92 g/mol. Its IUPAC name is (5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1354611
Molecular FormulaC18H15ClN2O2S2
Molecular Weight390.92 g/mol
Exact Mass390.03
IUPAC Name(5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1/SC(=S)N(CNc2ccccc2Cl)C1=O
InChIInChI=1S/C18H15ClN2O2S2/c1-23-15-9-5-2-6-12(15)10-16-17(22)21(18(24)25-16)11-20-14-8-4-3-7-13(14)19/h2-10,20H,11H2,1H3/b16-10+
InChIKeyUQCRTWVWYDXOJH-MHWRWJLKSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.62
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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Related Compounds

(5Z)-5-[(2-chlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46502410
3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132198
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6032947
(5E)-3-[(2-chloroanilino)methyl]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5373320
(5E)-3-(2-aminoethyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 39149094
N-(2-methoxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757799
(5Z)-3-(2-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6176686
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[(2-methoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072624
methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195991
N-benzyl-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629521
2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 1352214

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1354611) is (5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1/C=C1/SC(=S)N(CNc2ccccc2Cl)C1=O.
What is the InChIKey of (5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UQCRTWVWYDXOJH-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H15ClN2O2S2/c1-23-15-9-5-2-6-12(15)10-16-17(22)21(18(24)25-16)11-20-14-8-4-3-7-13(14)19/h2-10,20H,11H2,1H3/b16-10+.
What are the key properties of (5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 390.92 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1354611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).