1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid

C21H29NO3S — CID 142410346

IUPAC1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C=C/c1ccc(C(C)(C)C)cc1.CC/C=C1/NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C13H18.C8H11NO3S/c1-5-6-11-7-9-12(10-8-11)13(2,3)4;1-2-3-6-9-8(12)5(13-6)4-7(10)11/h5-10H,1-4H3;3,5H,2,4H2,1H3,(H,9,12)(H,10,11)/b6-5+;6-3-
InChIKeyWKURVRYTGXPKDV-ODSNJEOZSA-N
MW375.53 g/mol
LogP4.96
Rot. Bonds4

About 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid

1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 142410346) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid
PubChem CID142410346
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C=C/c1ccc(C(C)(C)C)cc1.CC/C=C1/NC(=O)C(CC(=O)O)S1
InChIInChI=1S/C13H18.C8H11NO3S/c1-5-6-11-7-9-12(10-8-11)13(2,3)4;1-2-3-6-9-8(12)5(13-6)4-7(10)11/h5-10H,1-4H3;3,5H,2,4H2,1H3,(H,9,12)(H,10,11)/b6-5+;6-3-
InChIKeyWKURVRYTGXPKDV-ODSNJEOZSA-N
XLogP4.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2E)-4-oxo-2-(3-phenylbut-2-enylidene)thiazolidin-5-yl]acetic acid
CID 6479428
2-[(2E)-4-oxo-2-(3-phenylpent-2-enylidene)thiazolidin-5-yl]acetic acid
CID 6479430
{(2E)-2-[(2E)-(4-tert-butylbenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135438828
2-[(2Z)-2-[(Z)-(4-tert-butylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136211356
1-(2,2-dimethylpropyl)-2,4-dimethylbenzene;N-methylmethanimine;methyl 2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetate
CID 142410242
2-[4-Oxo-2-[2-(4-propan-2-ylphenyl)ethylimino]-1,3-thiazolidin-5-yl]acetic acid
CID 142410285
2-[(2E)-2-[(E)-[4-(2,2-dimethylpropyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 142410305
1-(4-tert-butyl-2-fluorophenyl)-N-methylmethanimine;2-[(2Z)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 142410315
1-tert-butyl-2,4-dimethylbenzene;2-[(2Z,5R)-2-butylidene-4-oxo-1,3-thiazolidin-5-yl]acetic acid;N-methylmethanimine
CID 142410318
N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanimine;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid
CID 142410329
2,4-dimethyl-1-(2-methylbutan-2-yl)benzene;2-[(2E)-2-(methylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 142410339
2-[(2E)-2-[(E)-1-(4-tert-butylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 142410359

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid (CID 142410346) is 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid is C/C=C/c1ccc(C(C)(C)C)cc1.CC/C=C1/NC(=O)C(CC(=O)O)S1.
What is the InChIKey of 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is WKURVRYTGXPKDV-ODSNJEOZSA-N. The full InChI is InChI=1S/C13H18.C8H11NO3S/c1-5-6-11-7-9-12(10-8-11)13(2,3)4;1-2-3-6-9-8(12)5(13-6)4-7(10)11/h5-10H,1-4H3;3,5H,2,4H2,1H3,(H,9,12)(H,10,11)/b6-5+;6-3-.
What are the key properties of 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid?
1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 375.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(E)-prop-1-enyl]benzene;2-[(2Z)-4-oxo-2-propylidene-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 142410346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).