1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione

C15H19NO4S — CID 67937248

IUPAC1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCSC1COc1ccccc1OC
InChIInChI=1S/C15H19NO4S/c1-3-11(17)15(18)16-8-9-21-14(16)10-20-13-7-5-4-6-12(13)19-2/h4-7,14H,3,8-10H2,1-2H3
InChIKeyCRSKPRZAKVPVSX-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.95
Rot. Bonds6

About 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione

1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione (PubChem CID 67937248) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione.

Molecular Properties

Compound Name1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione
PubChem CID67937248
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCSC1COc1ccccc1OC
InChIInChI=1S/C15H19NO4S/c1-3-11(17)15(18)16-8-9-21-14(16)10-20-13-7-5-4-6-12(13)19-2/h4-7,14H,3,8-10H2,1-2H3
InChIKeyCRSKPRZAKVPVSX-UHFFFAOYSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-sulfanylethanone
CID 10380016
3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 3074757
methyl 2-[(2S)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethanesulfinate
CID 67898984
ethyl 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoate
CID 3074756
O-[2-[(2S)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] ethanethioate
CID 54317297
N-(cyclohexylmethyl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanamide
CID 139643557
3-[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
CID 70382771
S-[2-oxo-2-[2-[(2-prop-2-ynoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethyl] ethanethioate
CID 57038327
3-[4-hydroxy-3-methoxy-5-(morpholin-4-ylmethyl)phenyl]-1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]prop-2-en-1-one;hydrochloride
CID 70393187
(2S)-N'-(4-benzhydrylpiperazin-1-yl)-2-[(2R)-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propanediamide
CID 67867497
2-deuterio-2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidine
CID 139643561
1-[2-(2,3-dimethoxyphenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 3320188

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione?
The IUPAC name of 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione (CID 67937248) is 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione.
What is the SMILES notation for 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione?
The canonical SMILES for 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione is CCC(=O)C(=O)N1CCSC1COc1ccccc1OC.
What is the InChIKey of 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione?
The InChIKey is CRSKPRZAKVPVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-11(17)15(18)16-8-9-21-14(16)10-20-13-7-5-4-6-12(13)19-2/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione?
1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione has a molecular weight of 309.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]butane-1,2-dione is sourced from PubChem (CID 67937248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).