2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide

C7H4F3N3OS2 — CID 14962266

IUPAC2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Nc1nc(CN=C=S)cs1)C(F)(F)F
InChIInChI=1S/C7H4F3N3OS2/c8-7(9,10)5(14)13-6-12-4(2-16-6)1-11-3-15/h2H,1H2,(H,12,13,14)
InChIKeyCFRDQHDDUYLBRE-UHFFFAOYSA-N
MW267.26 g/mol
LogP2.25
Rot. Bonds3

About 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide

2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 14962266) has the molecular formula C7H4F3N3OS2 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID14962266
Molecular FormulaC7H4F3N3OS2
Molecular Weight267.26 g/mol
Exact Mass266.97
IUPAC Name2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Nc1nc(CN=C=S)cs1)C(F)(F)F
InChIInChI=1S/C7H4F3N3OS2/c8-7(9,10)5(14)13-6-12-4(2-16-6)1-11-3-15/h2H,1H2,(H,12,13,14)
InChIKeyCFRDQHDDUYLBRE-UHFFFAOYSA-N
XLogP2.25
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide (CID 14962266) is 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide is O=C(Nc1nc(CN=C=S)cs1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is CFRDQHDDUYLBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3OS2/c8-7(9,10)5(14)13-6-12-4(2-16-6)1-11-3-15/h2H,1H2,(H,12,13,14).
What are the key properties of 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide?
2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 267.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 14962266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).