(5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one

C21H21NO3S — CID 163859650

IUPAC(5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CC2CCc3cc(/C=C4/SCNC4=O)ccc3O2)cc1
InChIInChI=1S/C21H21NO3S/c1-24-17-6-2-14(3-7-17)11-18-8-5-16-10-15(4-9-19(16)25-18)12-20-21(23)22-13-26-20/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,23)/b20-12+
InChIKeyPBIWAWMZYIENCP-UDWIEESQSA-N
MW367.47 g/mol
LogP3.79
Rot. Bonds4

About (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 163859650) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID163859650
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CC2CCc3cc(/C=C4/SCNC4=O)ccc3O2)cc1
InChIInChI=1S/C21H21NO3S/c1-24-17-6-2-14(3-7-17)11-18-8-5-16-10-15(4-9-19(16)25-18)12-20-21(23)22-13-26-20/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,23)/b20-12+
InChIKeyPBIWAWMZYIENCP-UDWIEESQSA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-one
CID 129394807
(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-chromene-6-carbaldehyde
CID 18653181
[4-(3,4-dihydro-2H-chromen-2-ylmethyl)phenyl] acetate
CID 19918517
3-[2-(4-methoxyphenyl)ethyl]-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4889068
sodium;hydride;5-[[2-[(4-phenylmethoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 173367553
N-[2-(6-methoxy-3,4-dihydro-2H-chromen-2-yl)ethyl]acetamide
CID 18177456
5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 173010314
(3S)-3-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 92849982
4-[2-(4-methoxyphenyl)ethyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 73446413
2-[(4-methoxyphenyl)methylidene]thietan-3-one
CID 131881209
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050238
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 163859650) is (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(CC2CCc3cc(/C=C4/SCNC4=O)ccc3O2)cc1.
What is the InChIKey of (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is PBIWAWMZYIENCP-UDWIEESQSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-24-17-6-2-14(3-7-17)11-18-8-5-16-10-15(4-9-19(16)25-18)12-20-21(23)22-13-26-20/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,22,23)/b20-12+.
What are the key properties of (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 367.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 163859650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).