[3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C14H14F3N3O4S — CID 163283632

IUPAC[3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
SMILESCOc1ccc(COCC(F)(F)F)c(N2C(=O)CSC2=NC(N)=O)c1
InChIInChI=1S/C14H14F3N3O4S/c1-23-9-3-2-8(5-24-7-14(15,16)17)10(4-9)20-11(21)6-25-13(20)19-12(18)22/h2-4H,5-7H2,1H3,(H2,18,22)
InChIKeyFBEYUGXMAFINKV-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.29
Rot. Bonds5

About [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

[3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 163283632) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

Compound Name[3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
PubChem CID163283632
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC Name[3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
SMILESCOc1ccc(COCC(F)(F)F)c(N2C(=O)CSC2=NC(N)=O)c1
InChIInChI=1S/C14H14F3N3O4S/c1-23-9-3-2-8(5-24-7-14(15,16)17)10(4-9)20-11(21)6-25-13(20)19-12(18)22/h2-4H,5-7H2,1H3,(H2,18,22)
InChIKeyFBEYUGXMAFINKV-UHFFFAOYSA-N
XLogP2.29
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?
The IUPAC name of [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 163283632) is [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.
What is the SMILES notation for [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?
The canonical SMILES for [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is COc1ccc(COCC(F)(F)F)c(N2C(=O)CSC2=NC(N)=O)c1.
What is the InChIKey of [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?
The InChIKey is FBEYUGXMAFINKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-23-9-3-2-8(5-24-7-14(15,16)17)10(4-9)20-11(21)6-25-13(20)19-12(18)22/h2-4H,5-7H2,1H3,(H2,18,22).
What are the key properties of [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?
[3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 377.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-methoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 163283632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).