7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate

C25H21F3N4O4S — CID 6842990

IUPAC7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate
SMILESCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccccc2C(F)(F)F)[n+]2ccc(C(=O)NCCO)cc12
InChIInChI=1S/C25H21F3N4O4S/c1-36-19-9-5-4-8-18(19)32-20-14-15(22(34)29-11-13-33)10-12-31(20)21(24(32)37)23(35)30-17-7-3-2-6-16(17)25(26,27)28/h2-10,12,14,33H,11,13H2,1H3,(H2-,29,30,34,35,37)
InChIKeyFFISASAJWWPCTK-UHFFFAOYSA-N
MW530.53 g/mol
LogP3.12
Rot. Bonds7

About 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate

7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate (PubChem CID 6842990) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate.

Molecular Properties

Compound Name7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate
PubChem CID6842990
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate
SMILESCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccccc2C(F)(F)F)[n+]2ccc(C(=O)NCCO)cc12
InChIInChI=1S/C25H21F3N4O4S/c1-36-19-9-5-4-8-18(19)32-20-14-15(22(34)29-11-13-33)10-12-31(20)21(24(32)37)23(35)30-17-7-3-2-6-16(17)25(26,27)28/h2-10,12,14,33H,11,13H2,1H3,(H2-,29,30,34,35,37)
InChIKeyFFISASAJWWPCTK-UHFFFAOYSA-N
XLogP3.12
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate?
The IUPAC name of 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate (CID 6842990) is 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate.
What is the SMILES notation for 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate?
The canonical SMILES for 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate is COc1ccccc1-n1c([S-])c(C(=O)Nc2ccccc2C(F)(F)F)[n+]2ccc(C(=O)NCCO)cc12.
What is the InChIKey of 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate?
The InChIKey is FFISASAJWWPCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-36-19-9-5-4-8-18(19)32-20-14-15(22(34)29-11-13-33)10-12-31(20)21(24(32)37)23(35)30-17-7-3-2-6-16(17)25(26,27)28/h2-10,12,14,33H,11,13H2,1H3,(H2-,29,30,34,35,37).
What are the key properties of 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate?
7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate has a molecular weight of 530.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethylcarbamoyl)-1-(2-methoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]imidazo[1,2-a]pyridin-4-ium-2-thiolate is sourced from PubChem (CID 6842990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).