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

C30H32Cl2FN3O5S — CID 23119174

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCOCCCc1cccc(-c2nc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)sc2N2CCOCC2)c1F
InChIInChI=1S/C30H32Cl2FN3O5S/c1-3-11-40-12-5-7-19-6-4-8-21(25(19)33)26-28(36-9-13-41-14-10-36)42-30(34-26)35-27(37)20-16-23(31)22(24(32)17-20)15-18(2)29(38)39/h4,6,8,15-17H,3,5,7,9-14H2,1-2H3,(H,38,39)(H,34,35,37)/b18-15+
InChIKeyRBHVCDSOFQXUPG-OBGWFSINSA-N
MW636.57 g/mol
LogP7.19
Rot. Bonds12

About (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)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-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119174) has the molecular formula C30H32Cl2FN3O5S and a molecular weight of 636.57 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)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-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119174
Molecular FormulaC30H32Cl2FN3O5S
Molecular Weight636.57 g/mol
Exact Mass635.14
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCOCCCc1cccc(-c2nc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)sc2N2CCOCC2)c1F
InChIInChI=1S/C30H32Cl2FN3O5S/c1-3-11-40-12-5-7-19-6-4-8-21(25(19)33)26-28(36-9-13-41-14-10-36)42-30(34-26)35-27(37)20-16-23(31)22(24(32)17-20)15-18(2)29(38)39/h4,6,8,15-17H,3,5,7,9-14H2,1-2H3,(H,38,39)(H,34,35,37)/b18-15+
InChIKeyRBHVCDSOFQXUPG-OBGWFSINSA-N
XLogP7.19
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 57.19
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-(3-propoxypropyl)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-(3-propoxyprop-1-ynyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119085
(E)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)prop-1-ynyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119094
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119097
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119106
(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119107
(E)-3-[4-[[4-[3-(3-butoxypropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
CID 23119116
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxy-2,4-dimethylpentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119140
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(2,2,2-trifluoroethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119164
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(4-methylpentoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119198
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-[3-(oxolan-2-ylmethoxy)propyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119229
(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
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)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-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119174) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)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-(3-propoxypropyl)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-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCOCCCc1cccc(-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-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is RBHVCDSOFQXUPG-OBGWFSINSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O5S/c1-3-11-40-12-5-7-19-6-4-8-21(25(19)33)26-28(36-9-13-41-14-10-36)42-30(34-26)35-27(37)20-16-23(31)22(24(32)17-20)15-18(2)29(38)39/h4,6,8,15-17H,3,5,7,9-14H2,1-2H3,(H,38,39)(H,34,35,37)/b18-15+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)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-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 636.57 g/mol, XLogP of 7.19, 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-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).