(4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane

C19H17ClFNO3S3 — CID 156743656

IUPAC(4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2F)sc1S(=O)(=O)CCC
InChIInChI=1S/C19H17ClFNO3S3/c1-3-12-28(24,25)19-18(27(2,23)14-10-8-13(20)9-11-14)22-17(26-19)15-6-4-5-7-16(15)21/h4-11H,2-3,12H2,1H3
InChIKeyBQKRTLNFDXQPHF-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.92
Rot. Bonds6

About (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane

(4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane (PubChem CID 156743656) has the molecular formula C19H17ClFNO3S3 and a molecular weight of 458.00 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane
PubChem CID156743656
Molecular FormulaC19H17ClFNO3S3
Molecular Weight458.00 g/mol
Exact Mass457.00
IUPAC Name(4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2F)sc1S(=O)(=O)CCC
InChIInChI=1S/C19H17ClFNO3S3/c1-3-12-28(24,25)19-18(27(2,23)14-10-8-13(20)9-11-14)22-17(26-19)15-6-4-5-7-16(15)21/h4-11H,2-3,12H2,1H3
InChIKeyBQKRTLNFDXQPHF-UHFFFAOYSA-N
XLogP4.92
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-5-(2-methoxyethylsulfonyl)-1,3-thiazole
CID 167344371
4-(4-chlorophenyl)sulfonyl-5-(2-methoxyethylsulfonyl)-2-naphthalen-2-yl-1,3-thiazole
CID 167344286
N-butyl-4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-1,3-oxazol-5-amine
CID 18826859
4-(4-chlorophenyl)sulfonyl-2-(3-fluorophenyl)-5-propan-2-ylsulfonyl-1,3-thiazole
CID 167344236
5-(chloromethyl)-2-(2-fluorophenyl)-4-methyl-1,3-thiazole
CID 82084790
4-chloro-2-propylsulfonylphenol
CID 71443861
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 135732201
2-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54110135
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
3,4-difluoro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121985
4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-N-phenyl-1,3-oxazol-5-amine
CID 18826891

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane?
The IUPAC name of (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane (CID 156743656) is (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane?
The canonical SMILES for (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane is C=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2F)sc1S(=O)(=O)CCC.
What is the InChIKey of (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane?
The InChIKey is BQKRTLNFDXQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO3S3/c1-3-12-28(24,25)19-18(27(2,23)14-10-8-13(20)9-11-14)22-17(26-19)15-6-4-5-7-16(15)21/h4-11H,2-3,12H2,1H3.
What are the key properties of (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane?
(4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane has a molecular weight of 458.00 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(2-fluorophenyl)-5-propylsulfonyl-1,3-thiazol-4-yl]-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 156743656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).