ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H17FN4O3S2 — CID 16552196

IUPACethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)nc1C
InChIInChI=1S/C18H17FN4O3S2/c1-4-26-16(25)14-10(2)21-17(28-14)22-15(24)13-9-20-18(27-3)23(13)12-7-5-11(19)6-8-12/h5-9H,4H2,1-3H3,(H,21,22,24)
InChIKeyPAXJJMVXMZNUBS-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.93
Rot. Bonds6

About ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 16552196) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID16552196
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Nameethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)nc1C
InChIInChI=1S/C18H17FN4O3S2/c1-4-26-16(25)14-10(2)21-17(28-14)22-15(24)13-9-20-18(27-3)23(13)12-7-5-11(19)6-8-12/h5-9H,4H2,1-3H3,(H,21,22,24)
InChIKeyPAXJJMVXMZNUBS-UHFFFAOYSA-N
XLogP3.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 16552196) is ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)nc1C.
What is the InChIKey of ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PAXJJMVXMZNUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-4-26-16(25)14-10(2)21-17(28-14)22-15(24)13-9-20-18(27-3)23(13)12-7-5-11(19)6-8-12/h5-9H,4H2,1-3H3,(H,21,22,24).
What are the key properties of ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16552196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).