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

C16H14N2O2S — CID 102226252

IUPAC(4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESNc1ccc(-c2ccc(C3=N[C@@H](C(=O)O)CS3)cc2)cc1
InChIInChI=1S/C16H14N2O2S/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)15-18-14(9-21-15)16(19)20/h1-8,14H,9,17H2,(H,19,20)/t14-/m1/s1
InChIKeyCVTUQYVAYRTNGS-CQSZACIVSA-N
MW298.37 g/mol
LogP2.88
Rot. Bonds3

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

(4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 102226252) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID102226252
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESNc1ccc(-c2ccc(C3=N[C@@H](C(=O)O)CS3)cc2)cc1
InChIInChI=1S/C16H14N2O2S/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)15-18-14(9-21-15)16(19)20/h1-8,14H,9,17H2,(H,19,20)/t14-/m1/s1
InChIKeyCVTUQYVAYRTNGS-CQSZACIVSA-N
XLogP2.88
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 102226252) is (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is Nc1ccc(-c2ccc(C3=N[C@@H](C(=O)O)CS3)cc2)cc1.
What is the InChIKey of (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is CVTUQYVAYRTNGS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14N2O2S/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)15-18-14(9-21-15)16(19)20/h1-8,14H,9,17H2,(H,19,20)/t14-/m1/s1.
What are the key properties of (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 102226252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).