2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole

C17H13FN4O3S2 — CID 53355284

IUPAC2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole
SMILESCOc1ccc(-n2cc(C(F)S(=O)(=O)c3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C17H13FN4O3S2/c1-25-12-8-6-11(7-9-12)22-10-14(20-21-22)16(18)27(23,24)17-19-13-4-2-3-5-15(13)26-17/h2-10,16H,1H3
InChIKeyWXLBCVVHEOWVHW-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.33
Rot. Bonds5

About 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole

2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole (PubChem CID 53355284) has the molecular formula C17H13FN4O3S2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole
PubChem CID53355284
Molecular FormulaC17H13FN4O3S2
Molecular Weight404.45 g/mol
Exact Mass404.04
IUPAC Name2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole
SMILESCOc1ccc(-n2cc(C(F)S(=O)(=O)c3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C17H13FN4O3S2/c1-25-12-8-6-11(7-9-12)22-10-14(20-21-22)16(18)27(23,24)17-19-13-4-2-3-5-15(13)26-17/h2-10,16H,1H3
InChIKeyWXLBCVVHEOWVHW-UHFFFAOYSA-N
XLogP3.33
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
2-[fluoro-(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]sulfonyl-1,3-benzothiazole
CID 86242081
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine
CID 44604971
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 1-(4-chlorophenyl)triazole-4-carboxylate
CID 51939139
2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
CID 122702435
methane;2-[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole;2-[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole;2-[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole;2-[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]sulfonyl-1,3-benzothiazole
CID 160855783
2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole
CID 122701756
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide
CID 43066318
N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
CID 44604973

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole?
The IUPAC name of 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole (CID 53355284) is 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole?
The canonical SMILES for 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole is COc1ccc(-n2cc(C(F)S(=O)(=O)c3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole?
The InChIKey is WXLBCVVHEOWVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S2/c1-25-12-8-6-11(7-9-12)22-10-14(20-21-22)16(18)27(23,24)17-19-13-4-2-3-5-15(13)26-17/h2-10,16H,1H3.
What are the key properties of 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole?
2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole has a molecular weight of 404.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-[1-(4-methoxyphenyl)triazol-4-yl]methyl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 53355284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).