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

C17H16N2O2S — CID 102226256

IUPACmethyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@H]1CSC(c2ccc(-c3ccc(N)cc3)cc2)=N1
InChIInChI=1S/C17H16N2O2S/c1-21-17(20)15-10-22-16(19-15)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-9,15H,10,18H2,1H3/t15-/m1/s1
InChIKeyQEDBVTSYCMBXQH-OAHLLOKOSA-N
MW312.39 g/mol
LogP2.97
Rot. Bonds3

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

methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 102226256) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID102226256
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Namemethyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@H]1CSC(c2ccc(-c3ccc(N)cc3)cc2)=N1
InChIInChI=1S/C17H16N2O2S/c1-21-17(20)15-10-22-16(19-15)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-9,15H,10,18H2,1H3/t15-/m1/s1
InChIKeyQEDBVTSYCMBXQH-OAHLLOKOSA-N
XLogP2.97
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 102226256) is methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)[C@H]1CSC(c2ccc(-c3ccc(N)cc3)cc2)=N1.
What is the InChIKey of methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is QEDBVTSYCMBXQH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-17(20)15-10-22-16(19-15)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-9,15H,10,18H2,1H3/t15-/m1/s1.
What are the key properties of methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 102226256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).