2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole

C17H13F2N3S2 — CID 46558362

IUPAC2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole
SMILESCC(Sc1nc2ccccc2s1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C17H13F2N3S2/c1-10(23-17-21-12-7-3-5-9-14(12)24-17)15-20-11-6-2-4-8-13(11)22(15)16(18)19/h2-10,16H,1H3
InChIKeyCMPXNKLDEGJNJY-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.89
Rot. Bonds4

About 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole

2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole (PubChem CID 46558362) has the molecular formula C17H13F2N3S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole
PubChem CID46558362
Molecular FormulaC17H13F2N3S2
Molecular Weight361.44 g/mol
Exact Mass361.05
IUPAC Name2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole
SMILESCC(Sc1nc2ccccc2s1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C17H13F2N3S2/c1-10(23-17-21-12-7-3-5-9-14(12)24-17)15-20-11-6-2-4-8-13(11)22(15)16(18)19/h2-10,16H,1H3
InChIKeyCMPXNKLDEGJNJY-UHFFFAOYSA-N
XLogP5.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(difluoromethyl)-2-[1-(1-ethylbenzimidazol-2-yl)sulfanylethyl]benzimidazole
CID 46601697
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]propan-1-amine
CID 41088280
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
1-(difluoromethyl)-2-[(1R)-1-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzimidazole
CID 51929269
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 56808392
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole (CID 46558362) is 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole is CC(Sc1nc2ccccc2s1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole?
The InChIKey is CMPXNKLDEGJNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3S2/c1-10(23-17-21-12-7-3-5-9-14(12)24-17)15-20-11-6-2-4-8-13(11)22(15)16(18)19/h2-10,16H,1H3.
What are the key properties of 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole?
2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole has a molecular weight of 361.44 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 46558362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).