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

C19H20N2O2S — CID 102226254

IUPACmethyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(c2ccc(-c3ccc(N(C)C)cc3)cc2)=N1
InChIInChI=1S/C19H20N2O2S/c1-21(2)16-10-8-14(9-11-16)13-4-6-15(7-5-13)18-20-17(12-24-18)19(22)23-3/h4-11,17H,12H2,1-3H3
InChIKeyGWBXOOLRVNYHMG-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.45
Rot. Bonds4

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

methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 102226254) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID102226254
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Namemethyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(c2ccc(-c3ccc(N(C)C)cc3)cc2)=N1
InChIInChI=1S/C19H20N2O2S/c1-21(2)16-10-8-14(9-11-16)13-4-6-15(7-5-13)18-20-17(12-24-18)19(22)23-3/h4-11,17H,12H2,1-3H3
InChIKeyGWBXOOLRVNYHMG-UHFFFAOYSA-N
XLogP3.45
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 102226254) is methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)C1CSC(c2ccc(-c3ccc(N(C)C)cc3)cc2)=N1.
What is the InChIKey of methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is GWBXOOLRVNYHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-21(2)16-10-8-14(9-11-16)13-4-6-15(7-5-13)18-20-17(12-24-18)19(22)23-3/h4-11,17H,12H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 102226254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).