N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine

C22H11F10N3O2S — CID 11192387

IUPACN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc21
InChIInChI=1S/C22H11F10N3O2S/c23-19(21(27,28)29,22(30,31)32)12-4-6-13(7-5-12)34-18-14-8-3-11(10-16(14)38(36,37)35-18)17-15(20(24,25)26)2-1-9-33-17/h1-10H,(H,34,35)
InChIKeyAQLJOSLKIHGBBQ-UHFFFAOYSA-N
MW571.40 g/mol
LogP6.62
Rot. Bonds3

About N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine

N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine (PubChem CID 11192387) has the molecular formula C22H11F10N3O2S and a molecular weight of 571.40 g/mol. Its IUPAC name is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
PubChem CID11192387
Molecular FormulaC22H11F10N3O2S
Molecular Weight571.40 g/mol
Exact Mass571.04
IUPAC NameN-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc21
InChIInChI=1S/C22H11F10N3O2S/c23-19(21(27,28)29,22(30,31)32)12-4-6-13(7-5-12)34-18-14-8-3-11(10-16(14)38(36,37)35-18)17-15(20(24,25)26)2-1-9-33-17/h1-10H,(H,34,35)
InChIKeyAQLJOSLKIHGBBQ-UHFFFAOYSA-N
XLogP6.62
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.40
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine with MolForge

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Related Compounds

1,1-dioxo-N-(4-propan-2-ylphenyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
CID 11775151
N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
CID 11620670
1-[4-[[6-(3-chloro-2-pyridinyl)-1,1-dioxo-1,2-benzothiazol-3-yl]amino]phenyl]ethanone
CID 11502469
2-pyridin-4-yl-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030297
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 847805
N-(4-tert-butylphenyl)-2-methyl-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 10216740
N-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]methyl]methanesulfonamide
CID 22030526
2-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030363
3-[4-(4-tert-butylanilino)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]propan-1-ol
CID 58683674
2-(propan-2-yloxymethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 22030052
2-[4-[[2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]amino]phenyl]-2-methylpropanenitrile
CID 10480147
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31709657

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine (CID 11192387) is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc21.
What is the InChIKey of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
The InChIKey is AQLJOSLKIHGBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F10N3O2S/c23-19(21(27,28)29,22(30,31)32)12-4-6-13(7-5-12)34-18-14-8-3-11(10-16(14)38(36,37)35-18)17-15(20(24,25)26)2-1-9-33-17/h1-10H,(H,34,35).
What are the key properties of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine has a molecular weight of 571.40 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 11192387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).