ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

C15H14F2N2O3S — CID 4136965

IUPACethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2c(F)cccc2F)n(C)c1C
InChIInChI=1S/C15H14F2N2O3S/c1-4-22-14(21)12-8(2)19(3)15(23-12)18-13(20)11-9(16)6-5-7-10(11)17/h5-7H,4H2,1-3H3/b18-15+
InChIKeyGCSGDLCLMMMXNT-OBGWFSINSA-N
MW340.35 g/mol
LogP2.59
Rot. Bonds3

About ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 4136965) has the molecular formula C15H14F2N2O3S and a molecular weight of 340.35 g/mol. Its IUPAC name is ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID4136965
Molecular FormulaC15H14F2N2O3S
Molecular Weight340.35 g/mol
Exact Mass340.07
IUPAC Nameethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2c(F)cccc2F)n(C)c1C
InChIInChI=1S/C15H14F2N2O3S/c1-4-22-14(21)12-8(2)19(3)15(23-12)18-13(20)11-9(16)6-5-7-10(11)17/h5-7H,4H2,1-3H3/b18-15+
InChIKeyGCSGDLCLMMMXNT-OBGWFSINSA-N
XLogP2.59
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 4136965) is ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2c(F)cccc2F)n(C)c1C.
What is the InChIKey of ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is GCSGDLCLMMMXNT-OBGWFSINSA-N. The full InChI is InChI=1S/C15H14F2N2O3S/c1-4-22-14(21)12-8(2)19(3)15(23-12)18-13(20)11-9(16)6-5-7-10(11)17/h5-7H,4H2,1-3H3/b18-15+.
What are the key properties of ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-difluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4136965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).