(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C28H29Cl2FN2O5S — CID 23119077

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCCCC(OC)c1cccc(-c2nc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)sc2OC)c1F
InChIInChI=1S/C28H29Cl2FN2O5S/c1-5-6-7-11-22(37-3)17-9-8-10-18(23(17)31)24-27(38-4)39-28(32-24)33-25(34)16-13-20(29)19(21(30)14-16)12-15(2)26(35)36/h8-10,12-14,22H,5-7,11H2,1-4H3,(H,35,36)(H,32,33,34)/b15-12+
InChIKeyLSWCPOKDWRSNGJ-NTCAYCPXSA-N
MW595.52 g/mol
LogP8.27
Rot. Bonds12

About (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119077) has the molecular formula C28H29Cl2FN2O5S and a molecular weight of 595.52 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-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-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119077
Molecular FormulaC28H29Cl2FN2O5S
Molecular Weight595.52 g/mol
Exact Mass594.12
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCCCC(OC)c1cccc(-c2nc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)sc2OC)c1F
InChIInChI=1S/C28H29Cl2FN2O5S/c1-5-6-7-11-22(37-3)17-9-8-10-18(23(17)31)24-27(38-4)39-28(32-24)33-25(34)16-13-20(29)19(21(30)14-16)12-15(2)26(35)36/h8-10,12-14,22H,5-7,11H2,1-4H3,(H,35,36)(H,32,33,34)/b15-12+
InChIKeyLSWCPOKDWRSNGJ-NTCAYCPXSA-N
XLogP8.27
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.52
LogP ≤ 58.27
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-(1-methoxyhexyl)phenyl]-5-methoxy-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-(1-methoxyhexyl)phenyl]-5-methoxy-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-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119077) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-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-(1-methoxyhexyl)phenyl]-5-methoxy-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-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCC(OC)c1cccc(-c2nc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)sc2OC)c1F.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is LSWCPOKDWRSNGJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O5S/c1-5-6-7-11-22(37-3)17-9-8-10-18(23(17)31)24-27(38-4)39-28(32-24)33-25(34)16-13-20(29)19(21(30)14-16)12-15(2)26(35)36/h8-10,12-14,22H,5-7,11H2,1-4H3,(H,35,36)(H,32,33,34)/b15-12+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 595.52 g/mol, XLogP of 8.27, 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-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).