2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole

C23H27NS2 — CID 173369762

IUPAC2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole
SMILESCCCCCc1nc(CSC)sc1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NS2/c1-3-4-6-11-21-22(26-23(24-21)17-25-2)16-18-12-14-20(15-13-18)19-9-7-5-8-10-19/h5,7-10,12-15H,3-4,6,11,16-17H2,1-2H3
InChIKeyBBJZJDWAAFEFEO-UHFFFAOYSA-N
MW381.61 g/mol
LogP7.00
Rot. Bonds9

About 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole

2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole (PubChem CID 173369762) has the molecular formula C23H27NS2 and a molecular weight of 381.61 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole
PubChem CID173369762
Molecular FormulaC23H27NS2
Molecular Weight381.61 g/mol
Exact Mass381.16
IUPAC Name2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole
SMILESCCCCCc1nc(CSC)sc1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H27NS2/c1-3-4-6-11-21-22(26-23(24-21)17-25-2)16-18-12-14-20(15-13-18)19-9-7-5-8-10-19/h5,7-10,12-15H,3-4,6,11,16-17H2,1-2H3
InChIKeyBBJZJDWAAFEFEO-UHFFFAOYSA-N
XLogP7.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.61
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole (CID 173369762) is 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole is CCCCCc1nc(CSC)sc1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole?
The InChIKey is BBJZJDWAAFEFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NS2/c1-3-4-6-11-21-22(26-23(24-21)17-25-2)16-18-12-14-20(15-13-18)19-9-7-5-8-10-19/h5,7-10,12-15H,3-4,6,11,16-17H2,1-2H3.
What are the key properties of 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole?
2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole has a molecular weight of 381.61 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-4-pentyl-5-[(4-phenylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 173369762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).