8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine

C29H37FN2S — CID 170794751

IUPAC8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c(Nc2nc3c(s2)CCc2ccc(F)cc2-3)c(C(C)(C)C)c1
InChIInChI=1S/C29H37FN2S/c1-27(2,3)18-14-21(28(4,5)6)25(22(15-18)29(7,8)9)32-26-31-24-20-16-19(30)12-10-17(20)11-13-23(24)33-26/h10,12,14-16H,11,13H2,1-9H3,(H,31,32)
InChIKeyYFRFSYUELHVAGW-UHFFFAOYSA-N
MW464.69 g/mol
LogP8.68
Rot. Bonds2

About 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine

8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine (PubChem CID 170794751) has the molecular formula C29H37FN2S and a molecular weight of 464.69 g/mol. Its IUPAC name is 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine.

Molecular Properties

Compound Name8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
PubChem CID170794751
Molecular FormulaC29H37FN2S
Molecular Weight464.69 g/mol
Exact Mass464.27
IUPAC Name8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c(Nc2nc3c(s2)CCc2ccc(F)cc2-3)c(C(C)(C)C)c1
InChIInChI=1S/C29H37FN2S/c1-27(2,3)18-14-21(28(4,5)6)25(22(15-18)29(7,8)9)32-26-31-24-20-16-19(30)12-10-17(20)11-13-23(24)33-26/h10,12,14-16H,11,13H2,1-9H3,(H,31,32)
InChIKeyYFRFSYUELHVAGW-UHFFFAOYSA-N
XLogP8.68
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine with MolForge

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Related Compounds

4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine
CID 700289
(4-(4-(Tert-butyl)phenyl)(2,5-thiazolyl))-1-naphthylamine
CID 5071677
N-1-naphthyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 787714
5-Methylnaphtho[1,2-d]thiazol-2-amine
CID 82549899
N-(2-fluorophenyl)-4,5-dihydronaphtho[1,2-d][1,3]thiazol-2-amine
CID 704730
Thiourea, N-(4-methyl-2-benzothiazolyl)-N'-[(1R)-1-(1-naphthalenyl)ethyl]-
CID 3003556
Thiourea, N-(4-methyl-2-benzothiazolyl)-N'-[(1S)-1-(1-naphthalenyl)ethyl]-
CID 3003557
N-(2,6-dimethylphenyl)-4,6,7-trimethyl-1,3-benzothiazol-2-amine
CID 2826645
(5R,5aS,7R)-N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 162624213
(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-N-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 165386780
N-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-benzothiazol-2-amine
CID 139236208
4,5-Dihydrobenzo[e]benzothiazol-2-ylphenylamine
CID 1350413

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine?
The IUPAC name of 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine (CID 170794751) is 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine.
What is the SMILES notation for 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine?
The canonical SMILES for 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine is CC(C)(C)c1cc(C(C)(C)C)c(Nc2nc3c(s2)CCc2ccc(F)cc2-3)c(C(C)(C)C)c1.
What is the InChIKey of 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine?
The InChIKey is YFRFSYUELHVAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2S/c1-27(2,3)18-14-21(28(4,5)6)25(22(15-18)29(7,8)9)32-26-31-24-20-16-19(30)12-10-17(20)11-13-23(24)33-26/h10,12,14-16H,11,13H2,1-9H3,(H,31,32).
What are the key properties of 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine?
8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine has a molecular weight of 464.69 g/mol, XLogP of 8.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(2,4,6-tritert-butylphenyl)-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine is sourced from PubChem (CID 170794751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).