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 74018234

IUPAC3-[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)
InChIKeyRBHVCDSOFQXUPG-UHFFFAOYSA-N
MW636.57 g/mol
LogP7.19
Rot. Bonds12

About 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

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 74018234) has the molecular formula C30H32Cl2FN3O5S and a molecular weight of 636.57 g/mol. Its IUPAC name is 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 Name3-[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 CID74018234
Molecular FormulaC30H32Cl2FN3O5S
Molecular Weight636.57 g/mol
Exact Mass635.14
IUPAC Name3-[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)
InChIKeyRBHVCDSOFQXUPG-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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 74018234) is 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 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 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 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 74018234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).