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

C16H18N2O2S — CID 58133337

IUPAC(4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCN(C)c1ccc(/C=C/C=C/C2=N[C@@H](C(=O)O)CS2)cc1
InChIInChI=1S/C16H18N2O2S/c1-18(2)13-9-7-12(8-10-13)5-3-4-6-15-17-14(11-21-15)16(19)20/h3-10,14H,11H2,1-2H3,(H,19,20)/b5-3+,6-4+/t14-/m1/s1
InChIKeyULTVSKXCSMDCHR-SBRPLTKKSA-N
MW302.40 g/mol
LogP2.92
Rot. Bonds5

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

(4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 58133337) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID58133337
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCN(C)c1ccc(/C=C/C=C/C2=N[C@@H](C(=O)O)CS2)cc1
InChIInChI=1S/C16H18N2O2S/c1-18(2)13-9-7-12(8-10-13)5-3-4-6-15-17-14(11-21-15)16(19)20/h3-10,14H,11H2,1-2H3,(H,19,20)/b5-3+,6-4+/t14-/m1/s1
InChIKeyULTVSKXCSMDCHR-SBRPLTKKSA-N
XLogP2.92
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 58133337) is (4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CN(C)c1ccc(/C=C/C=C/C2=N[C@@H](C(=O)O)CS2)cc1.
What is the InChIKey of (4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is ULTVSKXCSMDCHR-SBRPLTKKSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-18(2)13-9-7-12(8-10-13)5-3-4-6-15-17-14(11-21-15)16(19)20/h3-10,14H,11H2,1-2H3,(H,19,20)/b5-3+,6-4+/t14-/m1/s1.
What are the key properties of (4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58133337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).