(2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate

C24H14ClF3N8O4S — CID 118105910

IUPAC(2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cnc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)s1
InChIInChI=1S/C24H14ClF3N8O4S/c25-12-1-3-16(35-10-31-33-34-35)14(7-12)11-5-13-2-4-17(36(13)19(37)6-11)20-29-8-15(32-20)21-30-9-18(41-21)22(38)40-23(39)24(26,27)28/h1,3,5-10,17H,2,4H2,(H,29,32)/t17-/m0/s1
InChIKeyIIHTUXNUTRUOPB-KRWDZBQOSA-N
MW602.94 g/mol
LogP3.77
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate

(2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate (PubChem CID 118105910) has the molecular formula C24H14ClF3N8O4S and a molecular weight of 602.94 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate
PubChem CID118105910
Molecular FormulaC24H14ClF3N8O4S
Molecular Weight602.94 g/mol
Exact Mass602.05
IUPAC Name(2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cnc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)s1
InChIInChI=1S/C24H14ClF3N8O4S/c25-12-1-3-16(35-10-31-33-34-35)14(7-12)11-5-13-2-4-17(36(13)19(37)6-11)20-29-8-15(32-20)21-30-9-18(41-21)22(38)40-23(39)24(26,27)28/h1,3,5-10,17H,2,4H2,(H,29,32)/t17-/m0/s1
InChIKeyIIHTUXNUTRUOPB-KRWDZBQOSA-N
XLogP3.77
TPSA150.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.94
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate (CID 118105910) is (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate is O=C(OC(=O)C(F)(F)F)c1cnc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)s1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is IIHTUXNUTRUOPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H14ClF3N8O4S/c25-12-1-3-16(35-10-31-33-34-35)14(7-12)11-5-13-2-4-17(36(13)19(37)6-11)20-29-8-15(32-20)21-30-9-18(41-21)22(38)40-23(39)24(26,27)28/h1,3,5-10,17H,2,4H2,(H,29,32)/t17-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 602.94 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118105910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).