1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one

C14H17NOS2 — CID 105118447

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one
SMILESCC(C)(C)c1csc(CC(=O)Cc2ccsc2)n1
InChIInChI=1S/C14H17NOS2/c1-14(2,3)12-9-18-13(15-12)7-11(16)6-10-4-5-17-8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyPPCVAXPBQQLUTR-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.86
Rot. Bonds4

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one (PubChem CID 105118447) has the molecular formula C14H17NOS2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one
PubChem CID105118447
Molecular FormulaC14H17NOS2
Molecular Weight279.43 g/mol
Exact Mass279.08
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one
SMILESCC(C)(C)c1csc(CC(=O)Cc2ccsc2)n1
InChIInChI=1S/C14H17NOS2/c1-14(2,3)12-9-18-13(15-12)7-11(16)6-10-4-5-17-8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyPPCVAXPBQQLUTR-UHFFFAOYSA-N
XLogP3.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3,5-difluorophenyl)propan-2-one
CID 79827680
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenylpentan-2-one
CID 105118402
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
CID 105118448
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954595
1-(2-amino-1,3-thiazol-4-yl)-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116575717
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxypentan-2-one
CID 79820419
1-(2-methyl-1,3-thiazol-4-yl)-3-thiophen-3-ylpropan-2-one
CID 62800195
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
CID 79819641
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one (CID 105118447) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one is CC(C)(C)c1csc(CC(=O)Cc2ccsc2)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one?
The InChIKey is PPCVAXPBQQLUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS2/c1-14(2,3)12-9-18-13(15-12)7-11(16)6-10-4-5-17-8-10/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one has a molecular weight of 279.43 g/mol, XLogP of 3.86, 4 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-thiophen-3-ylpropan-2-one is sourced from PubChem (CID 105118447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).