2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate

C14H12F4N2O3S — CID 2245386

IUPAC2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)Nc1nc2ccccc2s1
InChIInChI=1S/C14H12F4N2O3S/c15-12(16)14(17,18)7-23-11(22)6-5-10(21)20-13-19-8-3-1-2-4-9(8)24-13/h1-4,12H,5-7H2,(H,19,20,21)
InChIKeyKDQGKMDIYNOLGP-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.46
Rot. Bonds7

About 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate

2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate (PubChem CID 2245386) has the molecular formula C14H12F4N2O3S and a molecular weight of 364.32 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
PubChem CID2245386
Molecular FormulaC14H12F4N2O3S
Molecular Weight364.32 g/mol
Exact Mass364.05
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)Nc1nc2ccccc2s1
InChIInChI=1S/C14H12F4N2O3S/c15-12(16)14(17,18)7-23-11(22)6-5-10(21)20-13-19-8-3-1-2-4-9(8)24-13/h1-4,12H,5-7H2,(H,19,20,21)
InChIKeyKDQGKMDIYNOLGP-UHFFFAOYSA-N
XLogP3.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate with MolForge

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Related Compounds

prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 2304671
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 11878022
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
N-(1,3-benzothiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 51284522
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
CID 61037275
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
3-amino-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 24699724

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate (CID 2245386) is 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)(F)C(F)F)Nc1nc2ccccc2s1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
The InChIKey is KDQGKMDIYNOLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O3S/c15-12(16)14(17,18)7-23-11(22)6-5-10(21)20-13-19-8-3-1-2-4-9(8)24-13/h1-4,12H,5-7H2,(H,19,20,21).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate has a molecular weight of 364.32 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate is sourced from PubChem (CID 2245386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).