N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine

C19H16F2N3OPS — CID 165123386

IUPACN-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCP(C)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OC(F)F
InChIInChI=1S/C19H16F2N3OPS/c1-26(2)17-8-12-13(5-6-22-14(12)9-16(17)25-19(20)21)24-11-3-4-18-15(7-11)23-10-27-18/h3-10,19H,1-2H3,(H,22,24)
InChIKeyKGVPLVLVASNPLQ-UHFFFAOYSA-N
MW403.39 g/mol
LogP5.56
Rot. Bonds5

About N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine

N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 165123386) has the molecular formula C19H16F2N3OPS and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID165123386
Molecular FormulaC19H16F2N3OPS
Molecular Weight403.39 g/mol
Exact Mass403.07
IUPAC NameN-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCP(C)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OC(F)F
InChIInChI=1S/C19H16F2N3OPS/c1-26(2)17-8-12-13(5-6-22-14(12)9-16(17)25-19(20)21)24-11-3-4-18-15(7-11)23-10-27-18/h3-10,19H,1-2H3,(H,22,24)
InChIKeyKGVPLVLVASNPLQ-UHFFFAOYSA-N
XLogP5.56
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methylsulfanyl-7-propan-2-yloxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 169214269
N-(6-dimethylphosphoryl-7-methoxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123357
N-(1,3-benzothiazol-5-yl)-2-methylthieno[2,3-g]quinolin-8-amine
CID 156805035
N-(6-bromoquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 171618380
N-(1,3-benzothiazol-5-yl)-2,3-dimethylthieno[2,3-g]quinolin-8-amine
CID 156804970
N-(1,3-benzothiazol-5-yl)-1,1-dioxo-2-propan-2-ylthieno[2,3-g]quinolin-8-amine
CID 156575906
N-[6-(2,2,2-trifluoroethylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123896802
2-amino-2-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonylacetamide
CID 71269681
N-[6-(oxan-4-ylsulfinyl)quinolin-4-yl]-1,3-benzothiazol-5-amine
CID 123272248
8-(1,3-benzothiazol-5-ylamino)-2-methyl-1-oxo-2-prop-2-enylthieno[2,3-g]quinolin-3-one
CID 156804975
N-(1,3-benzothiazol-5-yl)-3-(oxetan-3-yloxy)-1,1-dioxothieno[2,3-g]quinolin-8-amine
CID 156575922
N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123436

Frequently Asked Questions

What is the IUPAC name of N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine (CID 165123386) is N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine is CP(C)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OC(F)F.
What is the InChIKey of N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is KGVPLVLVASNPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N3OPS/c1-26(2)17-8-12-13(5-6-22-14(12)9-16(17)25-19(20)21)24-11-3-4-18-15(7-11)23-10-27-18/h3-10,19H,1-2H3,(H,22,24).
What are the key properties of N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine?
N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 403.39 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 165123386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).