1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H29FN2O3S — CID 142410315

IUPAC1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/N=C/c1ccc(C(C)(C)C)cc1F.CCC/C=C1/NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C12H16FN.C9H13NO3S/c1-12(2,3)10-6-5-9(8-14-4)11(13)7-10;1-2-3-4-7-10-9(13)6(14-7)5-8(11)12/h5-8H,1-4H3;4,6H,2-3,5H2,1H3,(H,10,13)(H,11,12)/b14-8+;7-4-
InChIKeyBUWITPMJSQECAL-FWIHYWOYSA-N
MW408.54 g/mol
LogP4.51
Rot. Bonds5

About 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid

1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 142410315) has the molecular formula C21H29FN2O3S and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID142410315
Molecular FormulaC21H29FN2O3S
Molecular Weight408.54 g/mol
Exact Mass408.19
IUPAC Name1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/N=C/c1ccc(C(C)(C)C)cc1F.CCC/C=C1/NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C12H16FN.C9H13NO3S/c1-12(2,3)10-6-5-9(8-14-4)11(13)7-10;1-2-3-4-7-10-9(13)6(14-7)5-8(11)12/h5-8H,1-4H3;4,6H,2-3,5H2,1H3,(H,10,13)(H,11,12)/b14-8+;7-4-
InChIKeyBUWITPMJSQECAL-FWIHYWOYSA-N
XLogP4.51
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 142410315) is 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C/N=C/c1ccc(C(C)(C)C)cc1F.CCC/C=C1/NC(=O)C(CC(=O)O)S1.
What is the InChIKey of 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BUWITPMJSQECAL-FWIHYWOYSA-N. The full InChI is InChI=1S/C12H16FN.C9H13NO3S/c1-12(2,3)10-6-5-9(8-14-4)11(13)7-10;1-2-3-4-7-10-9(13)6(14-7)5-8(11)12/h5-8H,1-4H3;4,6H,2-3,5H2,1H3,(H,10,13)(H,11,12)/b14-8+;7-4-.
What are the key properties of 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 408.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 142410315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).