(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H12N2O3S2 — CID 1397809

IUPAC(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(c3cccnc3)C2=O)ccc1O
InChIInChI=1S/C16H12N2O3S2/c1-21-13-7-10(4-5-12(13)19)8-14-15(20)18(16(22)23-14)11-3-2-6-17-9-11/h2-9,19H,1H3/b14-8-
InChIKeyDZSDRLYMQDCAPC-ZSOIEALJSA-N
MW344.42 g/mol
LogP3.20
Rot. Bonds3

About (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1397809) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1397809
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Name(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(c3cccnc3)C2=O)ccc1O
InChIInChI=1S/C16H12N2O3S2/c1-21-13-7-10(4-5-12(13)19)8-14-15(20)18(16(22)23-14)11-3-2-6-17-9-11/h2-9,19H,1H3/b14-8-
InChIKeyDZSDRLYMQDCAPC-ZSOIEALJSA-N
XLogP3.20
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1225145
(5Z)-3-(3-fluorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1384719
(5Z)-3-(3-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377159
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417977
(5Z)-3-(3-acetylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528392
2-hydroxy-4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761941
4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2769892
3-pyridin-3-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334762
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1416350
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528393
2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 122713849
(5Z)-5-[(4-ethylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7516014

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1397809) is (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3cccnc3)C2=O)ccc1O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DZSDRLYMQDCAPC-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c1-21-13-7-10(4-5-12(13)19)8-14-15(20)18(16(22)23-14)11-3-2-6-17-9-11/h2-9,19H,1H3/b14-8-.
What are the key properties of (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 344.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1397809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).