2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide

C12H15FN2OS — CID 166417090

IUPAC2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide
SMILESC=C(F)C(=O)NCC1CCCc2sc(C)nc21
InChIInChI=1S/C12H15FN2OS/c1-7(13)12(16)14-6-9-4-3-5-10-11(9)15-8(2)17-10/h9H,1,3-6H2,2H3,(H,14,16)
InChIKeyJVMQDZAAHWSERL-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds3

About 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide

2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide (PubChem CID 166417090) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide
PubChem CID166417090
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide
SMILESC=C(F)C(=O)NCC1CCCc2sc(C)nc21
InChIInChI=1S/C12H15FN2OS/c1-7(13)12(16)14-6-9-4-3-5-10-11(9)15-8(2)17-10/h9H,1,3-6H2,2H3,(H,14,16)
InChIKeyJVMQDZAAHWSERL-UHFFFAOYSA-N
XLogP2.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide (CID 166417090) is 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide is C=C(F)C(=O)NCC1CCCc2sc(C)nc21.
What is the InChIKey of 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide?
The InChIKey is JVMQDZAAHWSERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-7(13)12(16)14-6-9-4-3-5-10-11(9)15-8(2)17-10/h9H,1,3-6H2,2H3,(H,14,16).
What are the key properties of 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide?
2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide has a molecular weight of 254.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 166417090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).