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

C23H16Cl2F3N3O2S — CID 11620670

IUPACN-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
SMILESCC1(c2ccc(NC3=NS(=O)(=O)c4cc(-c5ncccc5C(F)(F)F)ccc43)cc2)CC1(Cl)Cl
InChIInChI=1S/C23H16Cl2F3N3O2S/c1-21(12-22(21,24)25)14-5-7-15(8-6-14)30-20-16-9-4-13(11-18(16)34(32,33)31-20)19-17(23(26,27)28)3-2-10-29-19/h2-11H,12H2,1H3,(H,30,31)
InChIKeyWGODGCDFVRWSLI-UHFFFAOYSA-N
MW526.37 g/mol
LogP6.16
Rot. Bonds3

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

N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine (PubChem CID 11620670) has the molecular formula C23H16Cl2F3N3O2S and a molecular weight of 526.37 g/mol. Its IUPAC name is N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
PubChem CID11620670
Molecular FormulaC23H16Cl2F3N3O2S
Molecular Weight526.37 g/mol
Exact Mass525.03
IUPAC NameN-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine
SMILESCC1(c2ccc(NC3=NS(=O)(=O)c4cc(-c5ncccc5C(F)(F)F)ccc43)cc2)CC1(Cl)Cl
InChIInChI=1S/C23H16Cl2F3N3O2S/c1-21(12-22(21,24)25)14-5-7-15(8-6-14)30-20-16-9-4-13(11-18(16)34(32,33)31-20)19-17(23(26,27)28)3-2-10-29-19/h2-11H,12H2,1H3,(H,30,31)
InChIKeyWGODGCDFVRWSLI-UHFFFAOYSA-N
XLogP6.16
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.37
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
The IUPAC name of N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine (CID 11620670) is N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine is CC1(c2ccc(NC3=NS(=O)(=O)c4cc(-c5ncccc5C(F)(F)F)ccc43)cc2)CC1(Cl)Cl.
What is the InChIKey of N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
The InChIKey is WGODGCDFVRWSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O2S/c1-21(12-22(21,24)25)14-5-7-15(8-6-14)30-20-16-9-4-13(11-18(16)34(32,33)31-20)19-17(23(26,27)28)3-2-10-29-19/h2-11H,12H2,1H3,(H,30,31).
What are the key properties of N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine?
N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine has a molecular weight of 526.37 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 11620670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).