(E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C28H27Cl2FN2O4S — CID 23119047

IUPAC(E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(OCCC4CCCCC4)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C28H27Cl2FN2O4S/c1-16(27(35)36)12-20-21(29)13-18(14-22(20)30)26(34)33-28-32-23(15-38-28)19-8-5-9-24(25(19)31)37-11-10-17-6-3-2-4-7-17/h5,8-9,12-15,17H,2-4,6-7,10-11H2,1H3,(H,35,36)(H,32,33,34)/b16-12+
InChIKeyRJEGGUZLPTUNLR-FOWTUZBSSA-N
MW577.51 g/mol
LogP8.35
Rot. Bonds9

About (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119047) has the molecular formula C28H27Cl2FN2O4S and a molecular weight of 577.51 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119047
Molecular FormulaC28H27Cl2FN2O4S
Molecular Weight577.51 g/mol
Exact Mass576.11
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(OCCC4CCCCC4)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C28H27Cl2FN2O4S/c1-16(27(35)36)12-20-21(29)13-18(14-22(20)30)26(34)33-28-32-23(15-38-28)19-8-5-9-24(25(19)31)37-11-10-17-6-3-2-4-7-17/h5,8-9,12-15,17H,2-4,6-7,10-11H2,1H3,(H,35,36)(H,32,33,34)/b16-12+
InChIKeyRJEGGUZLPTUNLR-FOWTUZBSSA-N
XLogP8.35
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119047) is (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(OCCC4CCCCC4)c3F)cs2)cc1Cl)C(=O)O.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is RJEGGUZLPTUNLR-FOWTUZBSSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O4S/c1-16(27(35)36)12-20-21(29)13-18(14-22(20)30)26(34)33-28-32-23(15-38-28)19-8-5-9-24(25(19)31)37-11-10-17-6-3-2-4-7-17/h5,8-9,12-15,17H,2-4,6-7,10-11H2,1H3,(H,35,36)(H,32,33,34)/b16-12+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 577.51 g/mol, XLogP of 8.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-dichloro-4-[[4-[3-(2-cyclohexylethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).