(5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H19NO2S2 — CID 122579947

IUPAC(5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1Cc2ccc(/C=C3\SC(=S)N(C(C)c4ccccc4)C3=O)cc2O1
InChIInChI=1S/C21H19NO2S2/c1-13-10-17-9-8-15(11-18(17)24-13)12-19-20(23)22(21(25)26-19)14(2)16-6-4-3-5-7-16/h3-9,11-14H,10H2,1-2H3/b19-12-
InChIKeyBVHPZEXUXJAQDQ-UNOMPAQXSA-N
MW381.52 g/mol
LogP4.97
Rot. Bonds3

About (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122579947) has the molecular formula C21H19NO2S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122579947
Molecular FormulaC21H19NO2S2
Molecular Weight381.52 g/mol
Exact Mass381.09
IUPAC Name(5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1Cc2ccc(/C=C3\SC(=S)N(C(C)c4ccccc4)C3=O)cc2O1
InChIInChI=1S/C21H19NO2S2/c1-13-10-17-9-8-15(11-18(17)24-13)12-19-20(23)22(21(25)26-19)14(2)16-6-4-3-5-7-16/h3-9,11-14H,10H2,1-2H3/b19-12-
InChIKeyBVHPZEXUXJAQDQ-UNOMPAQXSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethylidene)-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4577164
5-[(3,4-dichlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214658
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042422
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7317845
(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10264639
(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6981641
3-cyclopentyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4895693
(5E)-3-cyclopentyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947617
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963134
(5Z)-5-(furan-2-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963140
(5Z)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6981609
3-(1-phenylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2874018

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122579947) is (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC1Cc2ccc(/C=C3\SC(=S)N(C(C)c4ccccc4)C3=O)cc2O1.
What is the InChIKey of (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BVHPZEXUXJAQDQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H19NO2S2/c1-13-10-17-9-8-15(11-18(17)24-13)12-19-20(23)22(21(25)26-19)14(2)16-6-4-3-5-7-16/h3-9,11-14H,10H2,1-2H3/b19-12-.
What are the key properties of (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 381.52 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122579947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).