1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate

C15H15ClN4O2S — CID 137310470

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESCCNCC(=O)c1c([O-])[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C15H15ClN4O2S/c1-2-17-8-11(21)13-14(22)20(9-10-7-18-15(16)23-10)12-5-3-4-6-19(12)13/h3-7,17H,2,8-9H2,1H3
InChIKeyRJHFTFYNQSJFMN-UHFFFAOYSA-N
MW350.83 g/mol
LogP1.25
Rot. Bonds6

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate (PubChem CID 137310470) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate
PubChem CID137310470
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESCCNCC(=O)c1c([O-])[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C15H15ClN4O2S/c1-2-17-8-11(21)13-14(22)20(9-10-7-18-15(16)23-10)12-5-3-4-6-19(12)13/h3-7,17H,2,8-9H2,1H3
InChIKeyRJHFTFYNQSJFMN-UHFFFAOYSA-N
XLogP1.25
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate (CID 137310470) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate is CCNCC(=O)c1c([O-])[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
The InChIKey is RJHFTFYNQSJFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-2-17-8-11(21)13-14(22)20(9-10-7-18-15(16)23-10)12-5-3-4-6-19(12)13/h3-7,17H,2,8-9H2,1H3.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate has a molecular weight of 350.83 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-(ethylamino)acetyl]imidazo[1,2-a]pyridin-1-ium-2-olate is sourced from PubChem (CID 137310470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).