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

C26H21Cl2FN2O4S — CID 23119085

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCOCC#Cc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
InChIInChI=1S/C26H21Cl2FN2O4S/c1-3-9-35-10-5-7-16-6-4-8-18(23(16)29)22-14-36-26(30-22)31-24(32)17-12-20(27)19(21(28)13-17)11-15(2)25(33)34/h4,6,8,11-14H,3,9-10H2,1-2H3,(H,33,34)(H,30,31,32)/b15-11+
InChIKeyGAJITXDSPYSHCW-RVDMUPIBSA-N
MW547.44 g/mol
LogP6.77
Rot. Bonds8

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

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119085) has the molecular formula C26H21Cl2FN2O4S and a molecular weight of 547.44 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxyprop-1-ynyl)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-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119085
Molecular FormulaC26H21Cl2FN2O4S
Molecular Weight547.44 g/mol
Exact Mass546.06
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCOCC#Cc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
InChIInChI=1S/C26H21Cl2FN2O4S/c1-3-9-35-10-5-7-16-6-4-8-18(23(16)29)22-14-36-26(30-22)31-24(32)17-12-20(27)19(21(28)13-17)11-15(2)25(33)34/h4,6,8,11-14H,3,9-10H2,1-2H3,(H,33,34)(H,30,31,32)/b15-11+
InChIKeyGAJITXDSPYSHCW-RVDMUPIBSA-N
XLogP6.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 56.77
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxyprop-1-ynyl)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-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119085) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxyprop-1-ynyl)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-propoxyprop-1-ynyl)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-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCOCC#Cc1cccc(-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-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is GAJITXDSPYSHCW-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O4S/c1-3-9-35-10-5-7-16-6-4-8-18(23(16)29)22-14-36-26(30-22)31-24(32)17-12-20(27)19(21(28)13-17)11-15(2)25(33)34/h4,6,8,11-14H,3,9-10H2,1-2H3,(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-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 547.44 g/mol, XLogP of 6.77, 8 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-[2-fluoro-3-(3-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).