2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid

C27H22F3N2O2S+ — CID 159138421

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid
SMILESCc1c(F)c(F)c(C(=O)O)c(-c2c3ccc(=[N+]4CCC4)cc-3sc3cc(N4CCC4)ccc23)c1F
InChIInChI=1S/C27H21F3N2O2S/c1-14-24(28)22(23(27(33)34)26(30)25(14)29)21-17-6-4-15(31-8-2-9-31)12-19(17)35-20-13-16(5-7-18(20)21)32-10-3-11-32/h4-7,12-13H,2-3,8-11H2,1H3/p+1
InChIKeyQSOUTXWSRJSODY-UHFFFAOYSA-O
MW495.55 g/mol
LogP5.48
Rot. Bonds3

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid (PubChem CID 159138421) has the molecular formula C27H22F3N2O2S+ and a molecular weight of 495.55 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid
PubChem CID159138421
Molecular FormulaC27H22F3N2O2S+
Molecular Weight495.55 g/mol
Exact Mass495.13
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid
SMILESCc1c(F)c(F)c(C(=O)O)c(-c2c3ccc(=[N+]4CCC4)cc-3sc3cc(N4CCC4)ccc23)c1F
InChIInChI=1S/C27H21F3N2O2S/c1-14-24(28)22(23(27(33)34)26(30)25(14)29)21-17-6-4-15(31-8-2-9-31)12-19(17)35-20-13-16(5-7-18(20)21)32-10-3-11-32/h4-7,12-13H,2-3,8-11H2,1H3/p+1
InChIKeyQSOUTXWSRJSODY-UHFFFAOYSA-O
XLogP5.48
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid (CID 159138421) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid is Cc1c(F)c(F)c(C(=O)O)c(-c2c3ccc(=[N+]4CCC4)cc-3sc3cc(N4CCC4)ccc23)c1F.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid?
The InChIKey is QSOUTXWSRJSODY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21F3N2O2S/c1-14-24(28)22(23(27(33)34)26(30)25(14)29)21-17-6-4-15(31-8-2-9-31)12-19(17)35-20-13-16(5-7-18(20)21)32-10-3-11-32/h4-7,12-13H,2-3,8-11H2,1H3/p+1.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid has a molecular weight of 495.55 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)thioxanthen-9-yl]-3,5,6-trifluoro-4-methylbenzoic acid is sourced from PubChem (CID 159138421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).