5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C21H20F3NOS2 — CID 142277261

IUPAC5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCOCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(C)c(C)c1
InChIInChI=1S/C21H20F3NOS2/c1-13-4-9-17(10-14(13)2)27-12-19-18(11-26-3)25-20(28-19)15-5-7-16(8-6-15)21(22,23)24/h4-10H,11-12H2,1-3H3
InChIKeyPTISJSWKVDOHKN-UHFFFAOYSA-N
MW423.53 g/mol
LogP6.88
Rot. Bonds6

About 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 142277261) has the molecular formula C21H20F3NOS2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID142277261
Molecular FormulaC21H20F3NOS2
Molecular Weight423.53 g/mol
Exact Mass423.09
IUPAC Name5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCOCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(C)c(C)c1
InChIInChI=1S/C21H20F3NOS2/c1-13-4-9-17(10-14(13)2)27-12-19-18(11-26-3)25-20(28-19)15-5-7-16(8-6-15)21(22,23)24/h4-10H,11-12H2,1-3H3
InChIKeyPTISJSWKVDOHKN-UHFFFAOYSA-N
XLogP6.88
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 142277261) is 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is COCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(C)c(C)c1.
What is the InChIKey of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is PTISJSWKVDOHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NOS2/c1-13-4-9-17(10-14(13)2)27-12-19-18(11-26-3)25-20(28-19)15-5-7-16(8-6-15)21(22,23)24/h4-10H,11-12H2,1-3H3.
What are the key properties of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 423.53 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 142277261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).