methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate

C24H22F4N2O4S — CID 24895866

IUPACmethyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCCCCOc1ccc(N(C(=O)C(=O)OC)c2nc(-c3ccc(F)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H22F4N2O4S/c1-3-4-5-12-34-20-11-10-17(13-18(20)24(26,27)28)30(21(31)22(32)33-2)23-29-19(14-35-23)15-6-8-16(25)9-7-15/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyBGNDIBDLXANVMP-UHFFFAOYSA-N
MW510.51 g/mol
LogP6.37
Rot. Bonds8

About methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate

methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate (PubChem CID 24895866) has the molecular formula C24H22F4N2O4S and a molecular weight of 510.51 g/mol. Its IUPAC name is methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate
PubChem CID24895866
Molecular FormulaC24H22F4N2O4S
Molecular Weight510.51 g/mol
Exact Mass510.12
IUPAC Namemethyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCCCCCOc1ccc(N(C(=O)C(=O)OC)c2nc(-c3ccc(F)cc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H22F4N2O4S/c1-3-4-5-12-34-20-11-10-17(13-18(20)24(26,27)28)30(21(31)22(32)33-2)23-29-19(14-35-23)15-6-8-16(25)9-7-15/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyBGNDIBDLXANVMP-UHFFFAOYSA-N
XLogP6.37
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate (CID 24895866) is methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate is CCCCCOc1ccc(N(C(=O)C(=O)OC)c2nc(-c3ccc(F)cc3)cs2)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate?
The InChIKey is BGNDIBDLXANVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O4S/c1-3-4-5-12-34-20-11-10-17(13-18(20)24(26,27)28)30(21(31)22(32)33-2)23-29-19(14-35-23)15-6-8-16(25)9-7-15/h6-11,13-14H,3-5,12H2,1-2H3.
What are the key properties of methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate?
methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate has a molecular weight of 510.51 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-pentoxy-3-(trifluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 24895866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).