1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one

C21H22F3NOS — CID 159648220

IUPAC1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one
SMILESO=C(Cc1nc2ccc(C(F)(F)F)cc2s1)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H22F3NOS/c22-21(23,24)15-1-2-18-19(8-15)27-20(25-18)10-16(26)9-17-13-4-11-3-12(6-13)7-14(17)5-11/h1-2,8,11-14,17H,3-7,9-10H2
InChIKeyDHXBYLHXNOFDDL-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.89
Rot. Bonds4

About 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one

1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one (PubChem CID 159648220) has the molecular formula C21H22F3NOS and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one
PubChem CID159648220
Molecular FormulaC21H22F3NOS
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one
SMILESO=C(Cc1nc2ccc(C(F)(F)F)cc2s1)CC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H22F3NOS/c22-21(23,24)15-1-2-18-19(8-15)27-20(25-18)10-16(26)9-17-13-4-11-3-12(6-13)7-14(17)5-11/h1-2,8,11-14,17H,3-7,9-10H2
InChIKeyDHXBYLHXNOFDDL-UHFFFAOYSA-N
XLogP5.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperidin-1-yl-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanone
CID 163319853
2-[5-[[6-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70811696
2-[3-[3-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]phenyl]acetic acid
CID 10411141
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
2-(2-adamantylmethyl)-1,3-benzothiazole
CID 158581770
2-[4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thiophen-2-yl]acetic acid
CID 59698816
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
2-[[5-methoxy-4-methyl-2-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 162140896
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]piperazin-1-yl]methanone
CID 164533318
(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid
CID 149432438

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one?
The IUPAC name of 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one (CID 159648220) is 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one.
What is the SMILES notation for 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one?
The canonical SMILES for 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one is O=C(Cc1nc2ccc(C(F)(F)F)cc2s1)CC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one?
The InChIKey is DHXBYLHXNOFDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NOS/c22-21(23,24)15-1-2-18-19(8-15)27-20(25-18)10-16(26)9-17-13-4-11-3-12(6-13)7-14(17)5-11/h1-2,8,11-14,17H,3-7,9-10H2.
What are the key properties of 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one?
1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one has a molecular weight of 393.47 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-one is sourced from PubChem (CID 159648220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).