[(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium

C15H13FN2O4PS+ — CID 122513378

IUPAC[(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium
SMILESCOc1ccc2nc(NC(O[P+](=O)O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C15H12FN2O4PS/c1-21-11-6-7-12-13(8-11)24-15(17-12)18-14(22-23(19)20)9-2-4-10(16)5-3-9/h2-8,14H,1H3,(H-,17,18,19,20)/p+1
InChIKeyQYUWECXUAUGCHQ-UHFFFAOYSA-O
MW367.32 g/mol
LogP4.22
Rot. Bonds6

About [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium

[(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium (PubChem CID 122513378) has the molecular formula C15H13FN2O4PS+ and a molecular weight of 367.32 g/mol. Its IUPAC name is [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium
PubChem CID122513378
Molecular FormulaC15H13FN2O4PS+
Molecular Weight367.32 g/mol
Exact Mass367.03
IUPAC Name[(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium
SMILESCOc1ccc2nc(NC(O[P+](=O)O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C15H12FN2O4PS/c1-21-11-6-7-12-13(8-11)24-15(17-12)18-14(22-23(19)20)9-2-4-10(16)5-3-9/h2-8,14H,1H3,(H-,17,18,19,20)/p+1
InChIKeyQYUWECXUAUGCHQ-UHFFFAOYSA-O
XLogP4.22
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
N-[1-(3-fluorophenyl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 79516719
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
2-(4-fluorophenyl)sulfanyl-N'-(6-methoxy-1,3-benzothiazol-2-yl)acetohydrazide
CID 7600474
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 31287787
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(4-fluoro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79765855
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
2,6-dimethoxy-N'-(6-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105623

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium?
The IUPAC name of [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium (CID 122513378) is [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium is COc1ccc2nc(NC(O[P+](=O)O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium?
The InChIKey is QYUWECXUAUGCHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12FN2O4PS/c1-21-11-6-7-12-13(8-11)24-15(17-12)18-14(22-23(19)20)9-2-4-10(16)5-3-9/h2-8,14H,1H3,(H-,17,18,19,20)/p+1.
What are the key properties of [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium?
[(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium has a molecular weight of 367.32 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 122513378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).