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

C18H16N2O2S2 — CID 3405628

IUPAC3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(CNc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H16N2O2S2/c1-22-15-9-7-13(8-10-15)11-16-17(21)20(18(23)24-16)12-19-14-5-3-2-4-6-14/h2-11,19H,12H2,1H3
InChIKeyJKCPTHYNNKJAHQ-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.97
Rot. Bonds5

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

3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3405628) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3405628
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(CNc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H16N2O2S2/c1-22-15-9-7-13(8-10-15)11-16-17(21)20(18(23)24-16)12-19-14-5-3-2-4-6-14/h2-11,19H,12H2,1H3
InChIKeyJKCPTHYNNKJAHQ-UHFFFAOYSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.97
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

(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902153
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
3-(2-hydroxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3537593
(5Z)-3-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2179891
(5Z)-5-benzylidene-3-[(pyridin-3-ylamino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6114541
3-[(4-iodoanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2865413
(5E)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 174918304
2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 71966807
5-[(4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3114658
(5Z)-3-ethyl-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350333

Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3405628) is 3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=S)N(CNc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JKCPTHYNNKJAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-22-15-9-7-13(8-10-15)11-16-17(21)20(18(23)24-16)12-19-14-5-3-2-4-6-14/h2-11,19H,12H2,1H3.
What are the key properties of 3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 356.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3405628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).