ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate

C14H9F11N2O3S — CID 3628663

IUPACethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1C
InChIInChI=1S/C14H9F11N2O3S/c1-3-30-6(28)5-4(2)26-8(31-5)27-7(29)9(15)10(16,17)12(20,21)14(24,25)13(22,23)11(9,18)19/h3H2,1-2H3,(H,26,27,29)
InChIKeyNUXVZRWAHVSFKB-UHFFFAOYSA-N
MW494.28 g/mol
LogP4.47
Rot. Bonds4

About ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 3628663) has the molecular formula C14H9F11N2O3S and a molecular weight of 494.28 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID3628663
Molecular FormulaC14H9F11N2O3S
Molecular Weight494.28 g/mol
Exact Mass494.02
IUPAC Nameethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1C
InChIInChI=1S/C14H9F11N2O3S/c1-3-30-6(28)5-4(2)26-8(31-5)27-7(29)9(15)10(16,17)12(20,21)14(24,25)13(22,23)11(9,18)19/h3H2,1-2H3,(H,26,27,29)
InChIKeyNUXVZRWAHVSFKB-UHFFFAOYSA-N
XLogP4.47
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.28
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate (CID 3628663) is ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is NUXVZRWAHVSFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F11N2O3S/c1-3-30-6(28)5-4(2)26-8(31-5)27-7(29)9(15)10(16,17)12(20,21)14(24,25)13(22,23)11(9,18)19/h3H2,1-2H3,(H,26,27,29).
What are the key properties of ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 494.28 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3628663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).