1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one

C16H18FNOS2 — CID 79827870

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one
SMILESCC(C)(C)c1csc(CC(=O)CSc2cccc(F)c2)n1
InChIInChI=1S/C16H18FNOS2/c1-16(2,3)14-10-21-15(18-14)8-12(19)9-20-13-6-4-5-11(17)7-13/h4-7,10H,8-9H2,1-3H3
InChIKeyBPTWDTNMEFLRQU-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.48
Rot. Bonds5

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one (PubChem CID 79827870) has the molecular formula C16H18FNOS2 and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one
PubChem CID79827870
Molecular FormulaC16H18FNOS2
Molecular Weight323.46 g/mol
Exact Mass323.08
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one
SMILESCC(C)(C)c1csc(CC(=O)CSc2cccc(F)c2)n1
InChIInChI=1S/C16H18FNOS2/c1-16(2,3)14-10-21-15(18-14)8-12(19)9-20-13-6-4-5-11(17)7-13/h4-7,10H,8-9H2,1-3H3
InChIKeyBPTWDTNMEFLRQU-UHFFFAOYSA-N
XLogP4.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one (CID 79827870) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one is CC(C)(C)c1csc(CC(=O)CSc2cccc(F)c2)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is BPTWDTNMEFLRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS2/c1-16(2,3)14-10-21-15(18-14)8-12(19)9-20-13-6-4-5-11(17)7-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 323.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 79827870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).