(4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C14H16N2O2S — CID 58133332

IUPAC(4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCN(C)c1ccc(/C=C/C2=N[C@@H](C(=O)O)CS2)cc1
InChIInChI=1S/C14H16N2O2S/c1-16(2)11-6-3-10(4-7-11)5-8-13-15-12(9-19-13)14(17)18/h3-8,12H,9H2,1-2H3,(H,17,18)/b8-5+/t12-/m1/s1
InChIKeyKXSQZGQGUAOOAF-FZKGZDJFSA-N
MW276.36 g/mol
LogP2.36
Rot. Bonds4

About (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 58133332) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID58133332
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCN(C)c1ccc(/C=C/C2=N[C@@H](C(=O)O)CS2)cc1
InChIInChI=1S/C14H16N2O2S/c1-16(2)11-6-3-10(4-7-11)5-8-13-15-12(9-19-13)14(17)18/h3-8,12H,9H2,1-2H3,(H,17,18)/b8-5+/t12-/m1/s1
InChIKeyKXSQZGQGUAOOAF-FZKGZDJFSA-N
XLogP2.36
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 58133332) is (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CN(C)c1ccc(/C=C/C2=N[C@@H](C(=O)O)CS2)cc1.
What is the InChIKey of (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is KXSQZGQGUAOOAF-FZKGZDJFSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-16(2)11-6-3-10(4-7-11)5-8-13-15-12(9-19-13)14(17)18/h3-8,12H,9H2,1-2H3,(H,17,18)/b8-5+/t12-/m1/s1.
What are the key properties of (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58133332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).