N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide

C20H9F5N2OS — CID 5067994

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H9F5N2OS/c21-14-13(15(22)17(24)18(25)16(14)23)19(28)26-10-5-3-4-9(8-10)20-27-11-6-1-2-7-12(11)29-20/h1-8H,(H,26,28)
InChIKeyRODPQCHTCPZVSX-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.91
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 5067994) has the molecular formula C20H9F5N2OS and a molecular weight of 420.36 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID5067994
Molecular FormulaC20H9F5N2OS
Molecular Weight420.36 g/mol
Exact Mass420.04
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H9F5N2OS/c21-14-13(15(22)17(24)18(25)16(14)23)19(28)26-10-5-3-4-9(8-10)20-27-11-6-1-2-7-12(11)29-20/h1-8H,(H,26,28)
InChIKeyRODPQCHTCPZVSX-UHFFFAOYSA-N
XLogP5.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 51135182
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 2290422
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8610050
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 155943148

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide (CID 5067994) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is RODPQCHTCPZVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F5N2OS/c21-14-13(15(22)17(24)18(25)16(14)23)19(28)26-10-5-3-4-9(8-10)20-27-11-6-1-2-7-12(11)29-20/h1-8H,(H,26,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 420.36 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 5067994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).