7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C22H18BrNO3S — CID 86343658

IUPAC7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)C1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21
InChIInChI=1S/C22H18BrNO3S/c23-17-8-7-13(15-3-1-2-4-16(15)17)9-14-10-19(25)24-18(22(26)27)11-28-21(24)20(14)12-5-6-12/h1-4,7-8,10,12,18H,5-6,9,11H2,(H,26,27)
InChIKeyQGOKYFOYZFTRIW-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.96
Rot. Bonds4

About 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 86343658) has the molecular formula C22H18BrNO3S and a molecular weight of 456.36 g/mol. Its IUPAC name is 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID86343658
Molecular FormulaC22H18BrNO3S
Molecular Weight456.36 g/mol
Exact Mass455.02
IUPAC Name7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)C1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21
InChIInChI=1S/C22H18BrNO3S/c23-17-8-7-13(15-3-1-2-4-16(15)17)9-14-10-19(25)24-18(22(26)27)11-28-21(24)20(14)12-5-6-12/h1-4,7-8,10,12,18H,5-6,9,11H2,(H,26,27)
InChIKeyQGOKYFOYZFTRIW-UHFFFAOYSA-N
XLogP4.96
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 86343658) is 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)C1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21.
What is the InChIKey of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is QGOKYFOYZFTRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3S/c23-17-8-7-13(15-3-1-2-4-16(15)17)9-14-10-19(25)24-18(22(26)27)11-28-21(24)20(14)12-5-6-12/h1-4,7-8,10,12,18H,5-6,9,11H2,(H,26,27).
What are the key properties of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 456.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 86343658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).