2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid

C15H10F3N3O3S — CID 156607462

IUPAC2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(NC(Cc1cc(F)c(F)c(F)c1)C(=O)O)c1cn2ccsc2n1
InChIInChI=1S/C15H10F3N3O3S/c16-8-3-7(4-9(17)12(8)18)5-10(14(23)24)19-13(22)11-6-21-1-2-25-15(21)20-11/h1-4,6,10H,5H2,(H,19,22)(H,23,24)
InChIKeyWNSFAEVACHSLNB-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.24
Rot. Bonds5

About 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid

2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 156607462) has the molecular formula C15H10F3N3O3S and a molecular weight of 369.32 g/mol. Its IUPAC name is 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid
PubChem CID156607462
Molecular FormulaC15H10F3N3O3S
Molecular Weight369.32 g/mol
Exact Mass369.04
IUPAC Name2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(NC(Cc1cc(F)c(F)c(F)c1)C(=O)O)c1cn2ccsc2n1
InChIInChI=1S/C15H10F3N3O3S/c16-8-3-7(4-9(17)12(8)18)5-10(14(23)24)19-13(22)11-6-21-1-2-25-15(21)20-11/h1-4,6,10H,5H2,(H,19,22)(H,23,24)
InChIKeyWNSFAEVACHSLNB-UHFFFAOYSA-N
XLogP2.24
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)propanoic acid
CID 72877180
(2R)-2-(2,4-difluorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)acetic acid
CID 97202424
N-[2-(4-fluorophenyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 110852567
N-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 110862757
(2R)-2-imidazo[2,1-b][1,3]thiazol-6-ylpropanoic acid
CID 51674828
N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 97123084
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 70770649
2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 171320846
N-(3-imidazol-1-ylpropyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 56892018
(2R)-N-(3-amino-3-oxopropyl)-2-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]-3-phenylpropanamide
CID 97015276
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440

Frequently Asked Questions

What is the IUPAC name of 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid (CID 156607462) is 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid is O=C(NC(Cc1cc(F)c(F)c(F)c1)C(=O)O)c1cn2ccsc2n1.
What is the InChIKey of 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid?
The InChIKey is WNSFAEVACHSLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3S/c16-8-3-7(4-9(17)12(8)18)5-10(14(23)24)19-13(22)11-6-21-1-2-25-15(21)20-11/h1-4,6,10H,5H2,(H,19,22)(H,23,24).
What are the key properties of 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid?
2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 369.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 156607462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).