(E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid

C27H27Cl2FN2O4S — CID 23119116

IUPAC(E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
SMILESCCCCOCCCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
InChIInChI=1S/C27H27Cl2FN2O4S/c1-3-4-10-36-11-6-8-17-7-5-9-19(24(17)30)23-15-37-27(31-23)32-25(33)18-13-21(28)20(22(29)14-18)12-16(2)26(34)35/h5,7,9,12-15H,3-4,6,8,10-11H2,1-2H3,(H,34,35)(H,31,32,33)/b16-12+
InChIKeyYINGUBNEWUSNEJ-FOWTUZBSSA-N
MW565.49 g/mol
LogP7.75
Rot. Bonds12

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

(E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (PubChem CID 23119116) has the molecular formula C27H27Cl2FN2O4S and a molecular weight of 565.49 g/mol. Its IUPAC name is (E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
PubChem CID23119116
Molecular FormulaC27H27Cl2FN2O4S
Molecular Weight565.49 g/mol
Exact Mass564.11
IUPAC Name(E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
SMILESCCCCOCCCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
InChIInChI=1S/C27H27Cl2FN2O4S/c1-3-4-10-36-11-6-8-17-7-5-9-19(24(17)30)23-15-37-27(31-23)32-25(33)18-13-21(28)20(22(29)14-18)12-16(2)26(34)35/h5,7,9,12-15H,3-4,6,8,10-11H2,1-2H3,(H,34,35)(H,31,32,33)/b16-12+
InChIKeyYINGUBNEWUSNEJ-FOWTUZBSSA-N
XLogP7.75
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 57.75
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (CID 23119116) is (E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is CCCCOCCCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F.
What is the InChIKey of (E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
The InChIKey is YINGUBNEWUSNEJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O4S/c1-3-4-10-36-11-6-8-17-7-5-9-19(24(17)30)23-15-37-27(31-23)32-25(33)18-13-21(28)20(22(29)14-18)12-16(2)26(34)35/h5,7,9,12-15H,3-4,6,8,10-11H2,1-2H3,(H,34,35)(H,31,32,33)/b16-12+.
What are the key properties of (E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 565.49 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).