(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C28H27Cl2FN2O5S — CID 23119229

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCC4CCCO4)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C28H27Cl2FN2O5S/c1-16(27(35)36)11-21-22(29)12-18(13-23(21)30)26(34)33-28-32-24(15-39-28)20-8-2-5-17(25(20)31)6-3-9-37-14-19-7-4-10-38-19/h2,5,8,11-13,15,19H,3-4,6-7,9-10,14H2,1H3,(H,35,36)(H,32,33,34)/b16-11+
InChIKeyGRFKJLKBSBRHRQ-LFIBNONCSA-N
MW593.50 g/mol
LogP7.12
Rot. Bonds11

About (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119229) has the molecular formula C28H27Cl2FN2O5S and a molecular weight of 593.50 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119229
Molecular FormulaC28H27Cl2FN2O5S
Molecular Weight593.50 g/mol
Exact Mass592.10
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCC4CCCO4)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C28H27Cl2FN2O5S/c1-16(27(35)36)11-21-22(29)12-18(13-23(21)30)26(34)33-28-32-24(15-39-28)20-8-2-5-17(25(20)31)6-3-9-37-14-19-7-4-10-38-19/h2,5,8,11-13,15,19H,3-4,6-7,9-10,14H2,1H3,(H,35,36)(H,32,33,34)/b16-11+
InChIKeyGRFKJLKBSBRHRQ-LFIBNONCSA-N
XLogP7.12
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119229) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-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-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCC4CCCO4)c3F)cs2)cc1Cl)C(=O)O.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is GRFKJLKBSBRHRQ-LFIBNONCSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O5S/c1-16(27(35)36)11-21-22(29)12-18(13-23(21)30)26(34)33-28-32-24(15-39-28)20-8-2-5-17(25(20)31)6-3-9-37-14-19-7-4-10-38-19/h2,5,8,11-13,15,19H,3-4,6-7,9-10,14H2,1H3,(H,35,36)(H,32,33,34)/b16-11+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 593.50 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).