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

C29H31Cl2FN2O4S — CID 23119255

IUPAC(E)-3-[2,6-dichloro-4-[[4-[3-[3-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCCC(C)(C)C)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C29H31Cl2FN2O4S/c1-17(27(36)37)13-21-22(30)14-19(15-23(21)31)26(35)34-28-33-24(16-39-28)20-9-5-7-18(25(20)32)8-6-11-38-12-10-29(2,3)4/h5,7,9,13-16H,6,8,10-12H2,1-4H3,(H,36,37)(H,33,34,35)/b17-13+
InChIKeyIVGWRCLEWQWUQQ-GHRIWEEISA-N
MW593.55 g/mol
LogP8.38
Rot. Bonds11

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

(E)-3-[2,6-dichloro-4-[[4-[3-[3-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119255) has the molecular formula C29H31Cl2FN2O4S and a molecular weight of 593.55 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[3-[3-(3,3-dimethylbutoxy)propyl]-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-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119255
Molecular FormulaC29H31Cl2FN2O4S
Molecular Weight593.55 g/mol
Exact Mass592.14
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[3-[3-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(CCCOCCC(C)(C)C)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C29H31Cl2FN2O4S/c1-17(27(36)37)13-21-22(30)14-19(15-23(21)31)26(35)34-28-33-24(16-39-28)20-9-5-7-18(25(20)32)8-6-11-38-12-10-29(2,3)4/h5,7,9,13-16H,6,8,10-12H2,1-4H3,(H,36,37)(H,33,34,35)/b17-13+
InChIKeyIVGWRCLEWQWUQQ-GHRIWEEISA-N
XLogP8.38
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 58.38
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'}

Analyze (E)-3-[2,6-dichloro-4-[[4-[3-[3-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-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-[3-[3-(3,3-dimethylbutoxy)propyl]-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-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119255) is (E)-3-[2,6-dichloro-4-[[4-[3-[3-(3,3-dimethylbutoxy)propyl]-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-(3,3-dimethylbutoxy)propyl]-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-(3,3-dimethylbutoxy)propyl]-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(CCCOCCC(C)(C)C)c3F)cs2)cc1Cl)C(=O)O.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[3-[3-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is IVGWRCLEWQWUQQ-GHRIWEEISA-N. The full InChI is InChI=1S/C29H31Cl2FN2O4S/c1-17(27(36)37)13-21-22(30)14-19(15-23(21)31)26(35)34-28-33-24(16-39-28)20-9-5-7-18(25(20)32)8-6-11-38-12-10-29(2,3)4/h5,7,9,13-16H,6,8,10-12H2,1-4H3,(H,36,37)(H,33,34,35)/b17-13+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[3-[3-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[3-[3-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 593.55 g/mol, XLogP of 8.38, 11 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-(3,3-dimethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).