4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol

C26H18F4N3OS+ — CID 123137590

IUPAC4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol
SMILESCc1cc(C2=[N+]=C(NCc3ccc(O)c(C(F)(F)F)c3)C=C2c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H17F4N3OS/c1-14-8-17(3-5-20(14)27)25-18(16-4-6-21-23(10-16)35-13-32-21)11-24(33-25)31-12-15-2-7-22(34)19(9-15)26(28,29)30/h2-11,13,34H,12H2,1H3/p+1
InChIKeyHDUWFDMERSLCHE-UHFFFAOYSA-O
MW496.51 g/mol
LogP5.61
Rot. Bonds4

About 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol

4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol (PubChem CID 123137590) has the molecular formula C26H18F4N3OS+ and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol
PubChem CID123137590
Molecular FormulaC26H18F4N3OS+
Molecular Weight496.51 g/mol
Exact Mass496.11
IUPAC Name4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol
SMILESCc1cc(C2=[N+]=C(NCc3ccc(O)c(C(F)(F)F)c3)C=C2c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H17F4N3OS/c1-14-8-17(3-5-20(14)27)25-18(16-4-6-21-23(10-16)35-13-32-21)11-24(33-25)31-12-15-2-7-22(34)19(9-15)26(28,29)30/h2-11,13,34H,12H2,1H3/p+1
InChIKeyHDUWFDMERSLCHE-UHFFFAOYSA-O
XLogP5.61
TPSA59.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol (CID 123137590) is 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol is Cc1cc(C2=[N+]=C(NCc3ccc(O)c(C(F)(F)F)c3)C=C2c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol?
The InChIKey is HDUWFDMERSLCHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H17F4N3OS/c1-14-8-17(3-5-20(14)27)25-18(16-4-6-21-23(10-16)35-13-32-21)11-24(33-25)31-12-15-2-7-22(34)19(9-15)26(28,29)30/h2-11,13,34H,12H2,1H3/p+1.
What are the key properties of 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol?
4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol has a molecular weight of 496.51 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(1,3-benzothiazol-6-yl)-5-(4-fluoro-3-methylphenyl)pyrrol-1-ium-2-yl]amino]methyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 123137590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).