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

C15H15FN2O3S — CID 3250428

IUPACethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(F)cc2)n(C)c1C
InChIInChI=1S/C15H15FN2O3S/c1-4-21-14(20)12-9(2)18(3)15(22-12)17-13(19)10-5-7-11(16)8-6-10/h5-8H,4H2,1-3H3/b17-15+
InChIKeyMVMUAUZRSSNQPF-BMRADRMJSA-N
MW322.36 g/mol
LogP2.45
Rot. Bonds3

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

ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 3250428) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID3250428
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Nameethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=O)c2ccc(F)cc2)n(C)c1C
InChIInChI=1S/C15H15FN2O3S/c1-4-21-14(20)12-9(2)18(3)15(22-12)17-13(19)10-5-7-11(16)8-6-10/h5-8H,4H2,1-3H3/b17-15+
InChIKeyMVMUAUZRSSNQPF-BMRADRMJSA-N
XLogP2.45
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.45
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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Related Compounds

(Z)-ethyl 2-((2,6-difluorobenzoyl)imino)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate
CID 4136965
Ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042
(Z)-ethyl 3,4-dimethyl-2-((3-methylbenzoyl)imino)-2,3-dihydrothiazole-5-carboxylate
CID 4141152
Ethyl 2-benzoylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 4456140
(Z)-ethyl 2-(cinnamoylimino)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate
CID 7120760
(E)-methyl 2-(2-(4-fluorobenzamido)-4-oxothiazol-5(4H)-ylidene)acetate
CID 135461890
5-Ethoxycarbonyl-3-cyclopropylmethyl-4-methyl-2-(3-trifluoromethylbenzoyl)imino-2,3-dihydrothiazole
CID 44443154
ethyl (2Z)-2-[(3,4-dimethylbenzoyl)imino]-3,4-dimethyl-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 3689347
(Z)-ethyl 2-((4-bromobenzoyl)imino)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate
CID 4564145
Ethyl 2-(3-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 4667687
Ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5122885
(E)-methyl 2-(2-benzamido-4-oxothiazol-5(4H)-ylidene)acetate
CID 135455922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 3250428) is ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=O)c2ccc(F)cc2)n(C)c1C.
What is the InChIKey of ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is MVMUAUZRSSNQPF-BMRADRMJSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-4-21-14(20)12-9(2)18(3)15(22-12)17-13(19)10-5-7-11(16)8-6-10/h5-8H,4H2,1-3H3/b17-15+.
What are the key properties of ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3250428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).