4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole

C18H13F2NS3 — CID 2742427

IUPAC4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole
SMILESFc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1F
InChIInChI=1S/C18H13F2NS3/c19-14-6-5-13(9-15(14)20)16-10-24-17(21-16)11-1-3-12(4-2-11)18-22-7-8-23-18/h1-6,9-10,18H,7-8H2
InChIKeyJVNLHZKVPIQNGF-UHFFFAOYSA-N
MW377.51 g/mol
LogP6.23
Rot. Bonds3

About 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole

4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole (PubChem CID 2742427) has the molecular formula C18H13F2NS3 and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole
PubChem CID2742427
Molecular FormulaC18H13F2NS3
Molecular Weight377.51 g/mol
Exact Mass377.02
IUPAC Name4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole
SMILESFc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1F
InChIInChI=1S/C18H13F2NS3/c19-14-6-5-13(9-15(14)20)16-10-24-17(21-16)11-1-3-12(4-2-11)18-22-7-8-23-18/h1-6,9-10,18H,7-8H2
InChIKeyJVNLHZKVPIQNGF-UHFFFAOYSA-N
XLogP6.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-4-phenyl-1,3-thiazole
CID 584377
2-{[4-(2-Fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-ol
CID 1482068
2-(2-Phenyl-1,3-thiazol-4-yl)acetonitrile
CID 223844
2-Methyl-4-(4-methylphenyl)-1,3-thiazole
CID 667561
2-Chloro-4-phenylthiazole
CID 2761359
2-(Tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole
CID 2742537
4-[4-(4-Phenyl-1,3-thiazol-2-yl)phenyl]-1,2,3-thiadiazole
CID 2815209
2-Cyclopentylidene-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 713364
2-(4-Phenyl-1,3-thiazol-2-yl)ethanethioamide
CID 724012
4-(2,4-Dimethylphenyl)-2-methyl-1,3-thiazole
CID 2798044
5-Ethyl-4-(4-phenyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 10335742
5-Methylsulfanyl-4-(4-p-tolyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18536880

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole (CID 2742427) is 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole is Fc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1F.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole?
The InChIKey is JVNLHZKVPIQNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NS3/c19-14-6-5-13(9-15(14)20)16-10-24-17(21-16)11-1-3-12(4-2-11)18-22-7-8-23-18/h1-6,9-10,18H,7-8H2.
What are the key properties of 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole?
4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole has a molecular weight of 377.51 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenyl]-1,3-thiazole is sourced from PubChem (CID 2742427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).