2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

C20H17ClFNO2S2 — CID 143004393

IUPAC2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESC=C(Cl)C(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C20H17ClFNO2S2/c1-12(13(2)21)20-23-18(14-4-8-16(22)9-5-14)19(26-20)15-6-10-17(11-7-15)27(3,24)25/h4-12H,2H2,1,3H3
InChIKeyWCYNPZWPQSKMEZ-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.88
Rot. Bonds5

About 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 143004393) has the molecular formula C20H17ClFNO2S2 and a molecular weight of 421.95 g/mol. Its IUPAC name is 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID143004393
Molecular FormulaC20H17ClFNO2S2
Molecular Weight421.95 g/mol
Exact Mass421.04
IUPAC Name2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESC=C(Cl)C(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C20H17ClFNO2S2/c1-12(13(2)21)20-23-18(14-4-8-16(22)9-5-14)19(26-20)15-6-10-17(11-7-15)27(3,24)25/h4-12H,2H2,1,3H3
InChIKeyWCYNPZWPQSKMEZ-UHFFFAOYSA-N
XLogP5.88
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluorophenyl)-2-methylsulfonyl-4-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54150112
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazole
CID 10157862
2-ethyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 22911810
2-(fluoromethylsulfonyl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 70204757
(3-chlorophenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 54563644
(3-fluorophenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 54198431
2-(difluoromethyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912319
(3-bromophenyl)-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methanone
CID 70204829
N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine;ethane
CID 142982468
2-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54094069
2-[(3-fluorophenoxy)methyl]-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54030755
ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 22911825

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 143004393) is 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is C=C(Cl)C(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is WCYNPZWPQSKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO2S2/c1-12(13(2)21)20-23-18(14-4-8-16(22)9-5-14)19(26-20)15-6-10-17(11-7-15)27(3,24)25/h4-12H,2H2,1,3H3.
What are the key properties of 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 421.95 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobut-3-en-2-yl)-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 143004393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).