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

C18H16FN3O3S2 — CID 71700511

IUPACethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc(C)sc2-c2cccc(F)c2)nc1C
InChIInChI=1S/C18H16FN3O3S2/c1-4-25-17(24)14-9(2)20-18(27-14)22-16(23)13-15(26-10(3)21-13)11-6-5-7-12(19)8-11/h5-8H,4H2,1-3H3,(H,20,22,23)
InChIKeyOCUFFSCGUOYFDC-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.45
Rot. Bonds5

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

ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 71700511) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID71700511
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Nameethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc(C)sc2-c2cccc(F)c2)nc1C
InChIInChI=1S/C18H16FN3O3S2/c1-4-25-17(24)14-9(2)20-18(27-14)22-16(23)13-15(26-10(3)21-13)11-6-5-7-12(19)8-11/h5-8H,4H2,1-3H3,(H,20,22,23)
InChIKeyOCUFFSCGUOYFDC-UHFFFAOYSA-N
XLogP4.45
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 71700511) is ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2nc(C)sc2-c2cccc(F)c2)nc1C.
What is the InChIKey of ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OCUFFSCGUOYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-4-25-17(24)14-9(2)20-18(27-14)22-16(23)13-15(26-10(3)21-13)11-6-5-7-12(19)8-11/h5-8H,4H2,1-3H3,(H,20,22,23).
What are the key properties of ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71700511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).