2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C18H18F3N3O2S — CID 55542321

IUPAC2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESC=CCN(C(=O)Cn1cccc(C(F)(F)F)c1=O)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H18F3N3O2S/c1-2-9-24(17-22-13-7-3-4-8-14(13)27-17)15(25)11-23-10-5-6-12(16(23)26)18(19,20)21/h2,5-6,10H,1,3-4,7-9,11H2
InChIKeyOCRXNZGPRNHNBC-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.42
Rot. Bonds5

About 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 55542321) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID55542321
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESC=CCN(C(=O)Cn1cccc(C(F)(F)F)c1=O)c1nc2c(s1)CCCC2
InChIInChI=1S/C18H18F3N3O2S/c1-2-9-24(17-22-13-7-3-4-8-14(13)27-17)15(25)11-23-10-5-6-12(16(23)26)18(19,20)21/h2,5-6,10H,1,3-4,7-9,11H2
InChIKeyOCRXNZGPRNHNBC-UHFFFAOYSA-N
XLogP3.42
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 55542321) is 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is C=CCN(C(=O)Cn1cccc(C(F)(F)F)c1=O)c1nc2c(s1)CCCC2.
What is the InChIKey of 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is OCRXNZGPRNHNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-2-9-24(17-22-13-7-3-4-8-14(13)27-17)15(25)11-23-10-5-6-12(16(23)26)18(19,20)21/h2,5-6,10H,1,3-4,7-9,11H2.
What are the key properties of 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 397.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 55542321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).