ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate

C15H12F3N3O3S — CID 67784693

IUPACethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)c1cnsn1)C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H12F3N3O3S/c1-3-24-15(23)9(7-21(2)13-6-19-25-20-13)14(22)8-4-11(17)12(18)5-10(8)16/h4-7H,3H2,1-2H3/b9-7+
InChIKeySVKHGQRYSPZHSQ-VQHVLOKHSA-N
MW371.34 g/mol
LogP2.72
Rot. Bonds6

About ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate

ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate (PubChem CID 67784693) has the molecular formula C15H12F3N3O3S and a molecular weight of 371.34 g/mol. Its IUPAC name is ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate
PubChem CID67784693
Molecular FormulaC15H12F3N3O3S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC Nameethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)c1cnsn1)C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H12F3N3O3S/c1-3-24-15(23)9(7-21(2)13-6-19-25-20-13)14(22)8-4-11(17)12(18)5-10(8)16/h4-7H,3H2,1-2H3/b9-7+
InChIKeySVKHGQRYSPZHSQ-VQHVLOKHSA-N
XLogP2.72
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate (CID 67784693) is ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate is CCOC(=O)/C(=C/N(C)c1cnsn1)C(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate?
The InChIKey is SVKHGQRYSPZHSQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H12F3N3O3S/c1-3-24-15(23)9(7-21(2)13-6-19-25-20-13)14(22)8-4-11(17)12(18)5-10(8)16/h4-7H,3H2,1-2H3/b9-7+.
What are the key properties of ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate?
ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate has a molecular weight of 371.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate is sourced from PubChem (CID 67784693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).