[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid

C12H9F3N2O3S — CID 174560495

IUPAC[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid
SMILESO=C(O)N=C1NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)7-3-1-2-6(4-7)5-8-9(18)16-10(21-8)17-11(19)20/h1-4,8H,5H2,(H,19,20)(H,16,17,18)
InChIKeyPOGPMHINRQKVSS-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.51
Rot. Bonds2

About [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid

[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid (PubChem CID 174560495) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid.

Molecular Properties

Compound Name[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid
PubChem CID174560495
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid
SMILESO=C(O)N=C1NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)7-3-1-2-6(4-7)5-8-9(18)16-10(21-8)17-11(19)20/h1-4,8H,5H2,(H,19,20)(H,16,17,18)
InChIKeyPOGPMHINRQKVSS-UHFFFAOYSA-N
XLogP2.51
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-2-phenylimino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135555574
(5R)-2-(4-fluorophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135690239
(5S)-2-(4-chlorophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135555571
(5S)-2-(4-bromophenyl)imino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135912748
2-[(6-methyl-2-pyridinyl)imino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135498243
(2E,5R)-2-pyridin-2-ylimino-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135665721
(2E,5S)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135851539
(2E)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135815354
2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 137186438
(2Z,5R)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135934506
(2E,5S)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135666862
(2Z)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 135529616

Frequently Asked Questions

What is the IUPAC name of [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid?
The IUPAC name of [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid (CID 174560495) is [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid.
What is the SMILES notation for [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid?
The canonical SMILES for [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid is O=C(O)N=C1NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1.
What is the InChIKey of [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid?
The InChIKey is POGPMHINRQKVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c13-12(14,15)7-3-1-2-6(4-7)5-8-9(18)16-10(21-8)17-11(19)20/h1-4,8H,5H2,(H,19,20)(H,16,17,18).
What are the key properties of [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid?
[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid has a molecular weight of 318.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]carbamic acid is sourced from PubChem (CID 174560495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).