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

C26H25Cl2FN2O5S — CID 23119236

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2-methoxyethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCOCCOCCCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
InChIInChI=1S/C26H25Cl2FN2O5S/c1-15(25(33)34)11-19-20(27)12-17(13-21(19)28)24(32)31-26-30-22(14-37-26)18-7-3-5-16(23(18)29)6-4-8-36-10-9-35-2/h3,5,7,11-14H,4,6,8-10H2,1-2H3,(H,33,34)(H,30,31,32)/b15-11+
InChIKeyVMMOFTCVTGIERE-RVDMUPIBSA-N
MW567.47 g/mol
LogP6.59
Rot. Bonds12

About (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2-methoxyethoxy)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-(2-methoxyethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119236) has the molecular formula C26H25Cl2FN2O5S and a molecular weight of 567.47 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2-methoxyethoxy)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-(2-methoxyethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119236
Molecular FormulaC26H25Cl2FN2O5S
Molecular Weight567.47 g/mol
Exact Mass566.08
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2-methoxyethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCOCCOCCCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
InChIInChI=1S/C26H25Cl2FN2O5S/c1-15(25(33)34)11-19-20(27)12-17(13-21(19)28)24(32)31-26-30-22(14-37-26)18-7-3-5-16(23(18)29)6-4-8-36-10-9-35-2/h3,5,7,11-14H,4,6,8-10H2,1-2H3,(H,33,34)(H,30,31,32)/b15-11+
InChIKeyVMMOFTCVTGIERE-RVDMUPIBSA-N
XLogP6.59
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.47
LogP ≤ 56.59
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'}

Analyze (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2-methoxyethoxy)propyl]phenyl]-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-[2-fluoro-3-[3-(2-methoxyethoxy)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-(2-methoxyethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119236) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2-methoxyethoxy)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-(2-methoxyethoxy)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-(2-methoxyethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COCCOCCCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2-methoxyethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is VMMOFTCVTGIERE-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O5S/c1-15(25(33)34)11-19-20(27)12-17(13-21(19)28)24(32)31-26-30-22(14-37-26)18-7-3-5-16(23(18)29)6-4-8-36-10-9-35-2/h3,5,7,11-14H,4,6,8-10H2,1-2H3,(H,33,34)(H,30,31,32)/b15-11+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2-methoxyethoxy)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-(2-methoxyethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 567.47 g/mol, XLogP of 6.59, 12 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-(2-methoxyethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).