(5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H15NO3S2 — CID 41062965

IUPAC(5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C1/SC(=S)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C20H15NO3S2/c1-12-14(10-13-4-2-3-5-17(13)24-12)11-18-19(23)21(20(25)26-18)15-6-8-16(22)9-7-15/h2-12,22H,1H3/b18-11+/t12-/m0/s1
InChIKeyUTUIWCBPDQJRKZ-HWQJWEFDSA-N
MW381.48 g/mol
LogP4.51
Rot. Bonds2

About (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 41062965) has the molecular formula C20H15NO3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID41062965
Molecular FormulaC20H15NO3S2
Molecular Weight381.48 g/mol
Exact Mass381.05
IUPAC Name(5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C1/SC(=S)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C20H15NO3S2/c1-12-14(10-13-4-2-3-5-17(13)24-12)11-18-19(23)21(20(25)26-18)15-6-8-16(22)9-7-15/h2-12,22H,1H3/b18-11+/t12-/m0/s1
InChIKeyUTUIWCBPDQJRKZ-HWQJWEFDSA-N
XLogP4.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.51
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)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283677
3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6988670
(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130050
6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6293405
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6002796
(5E)-3-(furan-2-ylmethyl)-5-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318750
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27303675
(5E)-3-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350003
(5Z)-3-(4-hydroxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1366139
(5Z)-3-(4-hydroxyphenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360537

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 41062965) is (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@@H]1Oc2ccccc2C=C1/C=C1/SC(=S)N(c2ccc(O)cc2)C1=O.
What is the InChIKey of (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UTUIWCBPDQJRKZ-HWQJWEFDSA-N. The full InChI is InChI=1S/C20H15NO3S2/c1-12-14(10-13-4-2-3-5-17(13)24-12)11-18-19(23)21(20(25)26-18)15-6-8-16(22)9-7-15/h2-12,22H,1H3/b18-11+/t12-/m0/s1.
What are the key properties of (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 381.48 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 41062965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).