2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole

C19H14Cl3FN2O3S2 — CID 158795240

IUPAC2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole
SMILESO=S(=O)(Cc1ncc(Cl)s1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CNC2)cc1F
InChIInChI=1S/C19H14Cl3FN2O3S2/c20-11-1-2-15(12(3-11)10-6-24-7-10)28-16-5-14(23)17(4-13(16)21)30(26,27)9-19-25-8-18(22)29-19/h1-5,8,10,24H,6-7,9H2
InChIKeyISUCPSTWJWCKGL-UHFFFAOYSA-N
MW507.82 g/mol
LogP5.70
Rot. Bonds6

About 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole

2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole (PubChem CID 158795240) has the molecular formula C19H14Cl3FN2O3S2 and a molecular weight of 507.82 g/mol. Its IUPAC name is 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole
PubChem CID158795240
Molecular FormulaC19H14Cl3FN2O3S2
Molecular Weight507.82 g/mol
Exact Mass505.95
IUPAC Name2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole
SMILESO=S(=O)(Cc1ncc(Cl)s1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CNC2)cc1F
InChIInChI=1S/C19H14Cl3FN2O3S2/c20-11-1-2-15(12(3-11)10-6-24-7-10)28-16-5-14(23)17(4-13(16)21)30(26,27)9-19-25-8-18(22)29-19/h1-5,8,10,24H,6-7,9H2
InChIKeyISUCPSTWJWCKGL-UHFFFAOYSA-N
XLogP5.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.82
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-chloro-4-[(1S)-1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazole
CID 149343583
2-(azetidin-3-yl)-5-(2,4-dichlorophenoxy)pyrazine
CID 170636354
5-[[4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluorophenyl]sulfonylmethyl]-1,2,4-thiadiazole
CID 157177126
2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid
CID 158199290
5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole
CID 161274356
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 158663909
3-chloro-4-(2,5-dichlorophenoxy)benzenesulfonyl chloride
CID 61375214
4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71717502
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841501
(3S)-3-(5-chloro-2-methoxyphenyl)piperidine
CID 94259889
2-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-fluoroaniline
CID 104921573

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole?
The IUPAC name of 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole (CID 158795240) is 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole.
What is the SMILES notation for 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole?
The canonical SMILES for 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole is O=S(=O)(Cc1ncc(Cl)s1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CNC2)cc1F.
What is the InChIKey of 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole?
The InChIKey is ISUCPSTWJWCKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3FN2O3S2/c20-11-1-2-15(12(3-11)10-6-24-7-10)28-16-5-14(23)17(4-13(16)21)30(26,27)9-19-25-8-18(22)29-19/h1-5,8,10,24H,6-7,9H2.
What are the key properties of 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole?
2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole has a molecular weight of 507.82 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole is sourced from PubChem (CID 158795240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).