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

C23H20BrNO3S — CID 86343843

IUPACmethyl (3R)-7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSc2c(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/t19-/m0/s1
InChIKeyPHXRCNCWYIWLQR-IBGZPJMESA-N
MW470.39 g/mol
LogP5.05
Rot. Bonds4

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

methyl (3R)-7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 86343843) has the molecular formula C23H20BrNO3S and a molecular weight of 470.39 g/mol. Its IUPAC name is methyl (3R)-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 (3R)-7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID86343843
Molecular FormulaC23H20BrNO3S
Molecular Weight470.39 g/mol
Exact Mass469.03
IUPAC Namemethyl (3R)-7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSc2c(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/t19-/m0/s1
InChIKeyPHXRCNCWYIWLQR-IBGZPJMESA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-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 (3R)-7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 86343843) is methyl (3R)-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 (3R)-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 (3R)-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)[C@@H]1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21.
What is the InChIKey of methyl (3R)-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-IBGZPJMESA-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/t19-/m0/s1.
What are the key properties of methyl (3R)-7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
methyl (3R)-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 (3R)-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 86343843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).