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

C23H20BrNO3S — CID 123654946

IUPACmethyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)C1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21
InChIInChI=1S/C23H20BrNO3S/c1-28-23(27)19-12-29-22-21(13-6-7-13)15(11-20(26)25(19)22)10-14-8-9-18(24)17-5-3-2-4-16(14)17/h2-5,8-9,11,13,19H,6-7,10,12H2,1H3
InChIKeyPHXRCNCWYIWLQR-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.05
Rot. Bonds4

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

methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 123654946) has the molecular formula C23H20BrNO3S and a molecular weight of 470.39 g/mol. Its IUPAC name is methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID123654946
Molecular FormulaC23H20BrNO3S
Molecular Weight470.39 g/mol
Exact Mass469.03
IUPAC Namemethyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)C1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21
InChIInChI=1S/C23H20BrNO3S/c1-28-23(27)19-12-29-22-21(13-6-7-13)15(11-20(26)25(19)22)10-14-8-9-18(24)17-5-3-2-4-16(14)17/h2-5,8-9,11,13,19H,6-7,10,12H2,1H3
InChIKeyPHXRCNCWYIWLQR-UHFFFAOYSA-N
XLogP5.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 123654946) is methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COC(=O)C1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21.
What is the InChIKey of methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is PHXRCNCWYIWLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO3S/c1-28-23(27)19-12-29-22-21(13-6-7-13)15(11-20(26)25(19)22)10-14-8-9-18(24)17-5-3-2-4-16(14)17/h2-5,8-9,11,13,19H,6-7,10,12H2,1H3.
What are the key properties of methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 470.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 123654946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).