methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

C19H15FN2O3S — CID 40612351

About methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40612351) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40612351
• Molecular Formula: C19H15FN2O3S
• Molecular Weight: 370.41 g/mol
• Exact Mass: 370.08
• IUPAC Name: methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cccc(F)c21
• InChI: InChI=1S/C19H15FN2O3S/c1-25-17(24)12-22-18-14(20)8-5-9-15(18)26-19(22)21-16(23)11-10-13-6-3-2-4-7-13/h2-11H,12H2,1H3/b11-10+,21-19-
• InChIKey: RECVNTCLDRAXKZ-VGNAVFDMSA-N
• XLogP: 3.16
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.41
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 40612351) is methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cccc(F)c21.

What is the InChIKey of methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is RECVNTCLDRAXKZ-VGNAVFDMSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c1-25-17(24)12-22-18-14(20)8-5-9-15(18)26-19(22)21-16(23)11-10-13-6-3-2-4-7-13/h2-11H,12H2,1H3/b11-10+,21-19-.

What are the key properties of methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 370.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-fluoro-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40612351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).