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

C28H25Cl2FN2O4S — CID 23119094

IUPAC(E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C#CCOCC(C)(C)C)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C28H25Cl2FN2O4S/c1-16(26(35)36)11-20-21(29)12-18(13-22(20)30)25(34)33-27-32-23(14-38-27)19-9-5-7-17(24(19)31)8-6-10-37-15-28(2,3)4/h5,7,9,11-14H,10,15H2,1-4H3,(H,35,36)(H,32,33,34)/b16-11+
InChIKeyRQNKPWDSMRTYHS-LFIBNONCSA-N
MW575.49 g/mol
LogP7.41
Rot. Bonds7

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

(E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119094) has the molecular formula C28H25Cl2FN2O4S and a molecular weight of 575.49 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-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-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119094
Molecular FormulaC28H25Cl2FN2O4S
Molecular Weight575.49 g/mol
Exact Mass574.09
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C#CCOCC(C)(C)C)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C28H25Cl2FN2O4S/c1-16(26(35)36)11-20-21(29)12-18(13-22(20)30)25(34)33-27-32-23(14-38-27)19-9-5-7-17(24(19)31)8-6-10-37-15-28(2,3)4/h5,7,9,11-14H,10,15H2,1-4H3,(H,35,36)(H,32,33,34)/b16-11+
InChIKeyRQNKPWDSMRTYHS-LFIBNONCSA-N
XLogP7.41
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-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-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119094) is (E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-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-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-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-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-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(C#CCOCC(C)(C)C)c3F)cs2)cc1Cl)C(=O)O.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is RQNKPWDSMRTYHS-LFIBNONCSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O4S/c1-16(26(35)36)11-20-21(29)12-18(13-22(20)30)25(34)33-27-32-23(14-38-27)19-9-5-7-17(24(19)31)8-6-10-37-15-28(2,3)4/h5,7,9,11-14H,10,15H2,1-4H3,(H,35,36)(H,32,33,34)/b16-11+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 575.49 g/mol, XLogP of 7.41, 7 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-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).