4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one

C12H10BrClN4OS — CID 106382634

IUPAC4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2c(CCCl)nc3cc(Br)cnc32)cs1
InChIInChI=1S/C12H10BrClN4OS/c13-7-3-9-11(15-4-7)18(10(17-9)1-2-14)5-8-6-20-12(19)16-8/h3-4,6H,1-2,5H2,(H,16,19)
InChIKeyUARQVSQKNKGYPV-UHFFFAOYSA-N
MW373.66 g/mol
LogP2.77
Rot. Bonds4

About 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one

4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382634) has the molecular formula C12H10BrClN4OS and a molecular weight of 373.66 g/mol. Its IUPAC name is 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382634
Molecular FormulaC12H10BrClN4OS
Molecular Weight373.66 g/mol
Exact Mass371.94
IUPAC Name4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(Cn2c(CCCl)nc3cc(Br)cnc32)cs1
InChIInChI=1S/C12H10BrClN4OS/c13-7-3-9-11(15-4-7)18(10(17-9)1-2-14)5-8-6-20-12(19)16-8/h3-4,6H,1-2,5H2,(H,16,19)
InChIKeyUARQVSQKNKGYPV-UHFFFAOYSA-N
XLogP2.77
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.66
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one (CID 106382634) is 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(Cn2c(CCCl)nc3cc(Br)cnc32)cs1.
What is the InChIKey of 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is UARQVSQKNKGYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4OS/c13-7-3-9-11(15-4-7)18(10(17-9)1-2-14)5-8-6-20-12(19)16-8/h3-4,6H,1-2,5H2,(H,16,19).
What are the key properties of 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one?
4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 373.66 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).