(3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate

C27H24BF4N2PS — CID 12519188

IUPAC(3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate
SMILESCC[n+]1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)sc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C27H24N2PS.BF4/c1-2-29-25-20-12-13-21-26(25)31-27(29)28-30(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;2-1(3,4)5/h3-21H,2H2,1H3;/q+1;-1
InChIKeyNMKFAPZGKQVIPW-UHFFFAOYSA-N
MW526.35 g/mol
LogP7.32
Rot. Bonds5

About (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate

(3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate (PubChem CID 12519188) has the molecular formula C27H24BF4N2PS and a molecular weight of 526.35 g/mol. Its IUPAC name is (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate.

Molecular Properties

Compound Name(3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate
PubChem CID12519188
Molecular FormulaC27H24BF4N2PS
Molecular Weight526.35 g/mol
Exact Mass526.14
IUPAC Name(3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate
SMILESCC[n+]1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)sc2ccccc21.F[B-](F)(F)F
InChIInChI=1S/C27H24N2PS.BF4/c1-2-29-25-20-12-13-21-26(25)31-27(29)28-30(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;2-1(3,4)5/h3-21H,2H2,1H3;/q+1;-1
InChIKeyNMKFAPZGKQVIPW-UHFFFAOYSA-N
XLogP7.32
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.35
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1,3-benzothiazol-3-ium-2-thiol
CID 20589270
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
CID 13436005
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
N-[(E)-(3-butyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-ethylaniline
CID 23278964
phenyl-[3-[[(2-phenyldiazenyl-1,3-benzothiazol-3-ium-3-yl)methyldisulfanyl]methyl]-1,3-benzothiazol-3-ium-2-yl]diazene
CID 59858272
2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate
CID 164517972
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904080
3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
CID 164517986
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
2-chloro-1-ethylquinolin-1-ium tetrafluoroborate
CID 13211342

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate?
The IUPAC name of (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate (CID 12519188) is (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate.
What is the SMILES notation for (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate?
The canonical SMILES for (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate is CC[n+]1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)sc2ccccc21.F[B-](F)(F)F.
What is the InChIKey of (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate?
The InChIKey is NMKFAPZGKQVIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2PS.BF4/c1-2-29-25-20-12-13-21-26(25)31-27(29)28-30(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;2-1(3,4)5/h3-21H,2H2,1H3;/q+1;-1.
What are the key properties of (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate?
(3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate has a molecular weight of 526.35 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate is sourced from PubChem (CID 12519188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).