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

C31H34Cl2FN3O5S — CID 23119368

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-morpholin-4-yl-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)sc2N2CCOCC2)c1F
InChIInChI=1S/C31H34Cl2FN3O5S/c1-4-5-6-10-25(41-3)20-8-7-9-21(26(20)34)27-29(37-11-13-42-14-12-37)43-31(35-27)36-28(38)19-16-23(32)22(24(33)17-19)15-18(2)30(39)40/h7-9,15-17,25H,4-6,10-14H2,1-3H3,(H,39,40)(H,35,36,38)/b18-15+
InChIKeyVMODAHQYJRKLDU-OBGWFSINSA-N
MW650.60 g/mol
LogP8.10
Rot. Bonds12

About (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-morpholin-4-yl-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-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119368) has the molecular formula C31H34Cl2FN3O5S and a molecular weight of 650.60 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-morpholin-4-yl-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-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119368
Molecular FormulaC31H34Cl2FN3O5S
Molecular Weight650.60 g/mol
Exact Mass649.16
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-morpholin-4-yl-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)sc2N2CCOCC2)c1F
InChIInChI=1S/C31H34Cl2FN3O5S/c1-4-5-6-10-25(41-3)20-8-7-9-21(26(20)34)27-29(37-11-13-42-14-12-37)43-31(35-27)36-28(38)19-16-23(32)22(24(33)17-19)15-18(2)30(39)40/h7-9,15-17,25H,4-6,10-14H2,1-3H3,(H,39,40)(H,35,36,38)/b18-15+
InChIKeyVMODAHQYJRKLDU-OBGWFSINSA-N
XLogP8.10
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.60
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid with MolForge

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Related Compounds

(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
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119169
3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxydecyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018349
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119350
(E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1R)-1-methoxyheptyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 87473338
(Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 142680674
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119209
3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018295
(E)-3-[2,6-dichloro-4-[(5-heptyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 87681911
3-[2,6-dichloro-4-[(6-hexoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 90907465
(E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
CID 23119064
3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 73024914

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-morpholin-4-yl-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-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119368) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-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)sc2N2CCOCC2)c1F.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is VMODAHQYJRKLDU-OBGWFSINSA-N. The full InChI is InChI=1S/C31H34Cl2FN3O5S/c1-4-5-6-10-25(41-3)20-8-7-9-21(26(20)34)27-29(37-11-13-42-14-12-37)43-31(35-27)36-28(38)19-16-23(32)22(24(33)17-19)15-18(2)30(39)40/h7-9,15-17,25H,4-6,10-14H2,1-3H3,(H,39,40)(H,35,36,38)/b18-15+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-morpholin-4-yl-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-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 650.60 g/mol, XLogP of 8.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).