(5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H15NO3S2 — CID 126376856

IUPAC(5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)SC2=S)cc1C
InChIInChI=1S/C21H15NO3S2/c1-12-7-8-15(9-13(12)2)22-20(24)18(27-21(22)26)10-14-11-25-17-6-4-3-5-16(17)19(14)23/h3-11H,1-2H3/b18-10-
InChIKeyYISMFTHNNFDSKL-ZDLGFXPLSA-N
MW393.49 g/mol
LogP4.82
Rot. Bonds2

About (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126376856) has the molecular formula C21H15NO3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126376856
Molecular FormulaC21H15NO3S2
Molecular Weight393.49 g/mol
Exact Mass393.05
IUPAC Name(5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)SC2=S)cc1C
InChIInChI=1S/C21H15NO3S2/c1-12-7-8-15(9-13(12)2)22-20(24)18(27-21(22)26)10-14-11-25-17-6-4-3-5-16(17)19(14)23/h3-11H,1-2H3/b18-10-
InChIKeyYISMFTHNNFDSKL-ZDLGFXPLSA-N
XLogP4.82
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
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)-3-(3-chlorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126391853
(5E)-3-(3-chloro-4-fluorophenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773100
4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 178169341
5-[(2,4-dichlorophenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048302
(5E)-3-(3,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772601
2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126380290
2-[2-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 2719577
(5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126355790
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719498
5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4071379
(5E)-5-[(2-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 28922645
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17384678

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126376856) is (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)SC2=S)cc1C.
What is the InChIKey of (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YISMFTHNNFDSKL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H15NO3S2/c1-12-7-8-15(9-13(12)2)22-20(24)18(27-21(22)26)10-14-11-25-17-6-4-3-5-16(17)19(14)23/h3-11H,1-2H3/b18-10-.
What are the key properties of (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,4-dimethylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126376856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).