[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane

C14H11F4N3OS2 — CID 165052366

IUPAC[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane
SMILESN[C@@H](c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1)C(F)(F)F.S
InChIInChI=1S/C14H9F4N3OS.H2S/c15-6-1-2-7-8(4-20-9(7)3-6)11(22)13-21-10(5-23-13)12(19)14(16,17)18;/h1-5,12,20H,19H2;1H2/t12-;/m0./s1
InChIKeyPWETXNJEGNLZNB-YDALLXLXSA-N
MW377.39 g/mol
LogP3.67
Rot. Bonds3

About [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane

[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane (PubChem CID 165052366) has the molecular formula C14H11F4N3OS2 and a molecular weight of 377.39 g/mol. Its IUPAC name is [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane.

Molecular Properties

Compound Name[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane
PubChem CID165052366
Molecular FormulaC14H11F4N3OS2
Molecular Weight377.39 g/mol
Exact Mass377.03
IUPAC Name[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane
SMILESN[C@@H](c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1)C(F)(F)F.S
InChIInChI=1S/C14H9F4N3OS.H2S/c15-6-1-2-7-8(4-20-9(7)3-6)11(22)13-21-10(5-23-13)12(19)14(16,17)18;/h1-5,12,20H,19H2;1H2/t12-;/m0./s1
InChIKeyPWETXNJEGNLZNB-YDALLXLXSA-N
XLogP3.67
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone
CID 156529012
[4-[(1S)-1-aminopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;methane
CID 161081199
(6-fluoro-1H-indol-3-yl)-[4-[(1S)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone;sulfane
CID 160579976
2-[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl]isoindole-1,3-dione
CID 156529355
(4-ethylsulfanyl-1,3-thiazol-2-yl)-(6-fluoro-1H-indol-3-yl)methanone
CID 156529338
[(1S)-1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl] 4-(dimethylamino)butanoate
CID 155213732
[4-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone
CID 155713311
(5,6-difluoro-1H-indol-3-yl)-[4-[(1S)-1-hydroxypropyl]-1,3-thiazol-2-yl]methanone
CID 155231624
(6-fluoro-1H-indol-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 63187418
1H-indol-3-yl-(4-propan-2-yl-1,3-thiazol-2-yl)methanone;sulfur trioxide
CID 160595335
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propyl 4-(4-piperidin-1-ylpiperidin-1-yl)butanoate
CID 155213767
6-fluoro-1H-indole-3-carbohydrazide
CID 129321028

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane?
The IUPAC name of [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane (CID 165052366) is [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane.
What is the SMILES notation for [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane?
The canonical SMILES for [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane is N[C@@H](c1csc(C(=O)c2c[nH]c3cc(F)ccc23)n1)C(F)(F)F.S.
What is the InChIKey of [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane?
The InChIKey is PWETXNJEGNLZNB-YDALLXLXSA-N. The full InChI is InChI=1S/C14H9F4N3OS.H2S/c15-6-1-2-7-8(4-20-9(7)3-6)11(22)13-21-10(5-23-13)12(19)14(16,17)18;/h1-5,12,20H,19H2;1H2/t12-;/m0./s1.
What are the key properties of [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane?
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane has a molecular weight of 377.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-amino-2,2,2-trifluoroethyl]-1,3-thiazol-2-yl]-(6-fluoro-1H-indol-3-yl)methanone;sulfane is sourced from PubChem (CID 165052366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).