4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole

C21H17NOS3 — CID 78853478

IUPAC4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole
SMILESO=S(Cc1ccc(-c2ccccc2)cc1)Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C21H17NOS3/c23-26(15-20-13-25-21(22-20)19-10-11-24-12-19)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13H,14-15H2
InChIKeyMSEXFLDWDBXXDD-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.99
Rot. Bonds6

About 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole

4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 78853478) has the molecular formula C21H17NOS3 and a molecular weight of 395.57 g/mol. Its IUPAC name is 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole
PubChem CID78853478
Molecular FormulaC21H17NOS3
Molecular Weight395.57 g/mol
Exact Mass395.05
IUPAC Name4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole
SMILESO=S(Cc1ccc(-c2ccccc2)cc1)Cc1csc(-c2ccsc2)n1
InChIInChI=1S/C21H17NOS3/c23-26(15-20-13-25-21(22-20)19-10-11-24-12-19)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13H,14-15H2
InChIKeyMSEXFLDWDBXXDD-UHFFFAOYSA-N
XLogP5.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(bromomethyl)-2-thiophen-3-yl-1,3-thiazole
CID 81222713
4-[(5-phenyltetrazol-2-yl)methyl]-2-thiophen-3-yl-1,3-thiazole
CID 35416899
2-ethyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
CID 78817000
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
3-[[(R)-methylsulfinyl]methyl]-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
CID 97064705
N-(4-phenylbutan-2-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 18203864
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842
3-[4-(4-phenylphenyl)phenyl]thiophene
CID 102231125
(2-phenyl-1,3-thiazol-4-yl)methanamine;dihydrochloride
CID 13196628
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
[(R)-phenyl(thiophen-2-yl)methyl]-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]azanium
CID 8866823

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The IUPAC name of 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole (CID 78853478) is 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The canonical SMILES for 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole is O=S(Cc1ccc(-c2ccccc2)cc1)Cc1csc(-c2ccsc2)n1.
What is the InChIKey of 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole?
The InChIKey is MSEXFLDWDBXXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS3/c23-26(15-20-13-25-21(22-20)19-10-11-24-12-19)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13H,14-15H2.
What are the key properties of 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole?
4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 395.57 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylphenyl)methylsulfinylmethyl]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 78853478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).