2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid

C16H16ClN3O3S — CID 91943274

IUPAC2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C=Cc1c(Cl)nc2ccccn12
InChIInChI=1S/C16H16ClN3O3S/c17-16-12(20-6-2-1-3-13(20)18-16)4-5-14(21)19-7-8-24-10-11(19)9-15(22)23/h1-6,11H,7-10H2,(H,22,23)
InChIKeyGTZVBZOHVJXHIU-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.42
Rot. Bonds4

About 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 91943274) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid
PubChem CID91943274
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C=Cc1c(Cl)nc2ccccn12
InChIInChI=1S/C16H16ClN3O3S/c17-16-12(20-6-2-1-3-13(20)18-16)4-5-14(21)19-7-8-24-10-11(19)9-15(22)23/h1-6,11H,7-10H2,(H,22,23)
InChIKeyGTZVBZOHVJXHIU-UHFFFAOYSA-N
XLogP2.42
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid (CID 91943274) is 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)C=Cc1c(Cl)nc2ccccn12.
What is the InChIKey of 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is GTZVBZOHVJXHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c17-16-12(20-6-2-1-3-13(20)18-16)4-5-14(21)19-7-8-24-10-11(19)9-15(22)23/h1-6,11H,7-10H2,(H,22,23).
What are the key properties of 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 365.84 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 91943274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).