(3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

C26H20BrNO2S — CID 160932745

IUPAC(3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCC(=O)[C@@H]1CSc2c(-c3ccc(Br)cc3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C26H20BrNO2S/c1-16(29)23-15-31-26-25(18-9-11-21(27)12-10-18)20(14-24(30)28(23)26)13-19-7-4-6-17-5-2-3-8-22(17)19/h2-12,14,23H,13,15H2,1H3/t23-/m0/s1
InChIKeyORTXFBCBBCLZEM-QHCPKHFHSA-N
MW490.42 g/mol
LogP6.26
Rot. Bonds4

About (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

(3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 160932745) has the molecular formula C26H20BrNO2S and a molecular weight of 490.42 g/mol. Its IUPAC name is (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID160932745
Molecular FormulaC26H20BrNO2S
Molecular Weight490.42 g/mol
Exact Mass489.04
IUPAC Name(3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCC(=O)[C@@H]1CSc2c(-c3ccc(Br)cc3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C26H20BrNO2S/c1-16(29)23-15-31-26-25(18-9-11-21(27)12-10-18)20(14-24(30)28(23)26)13-19-7-4-6-17-5-2-3-8-22(17)19/h2-12,14,23H,13,15H2,1H3/t23-/m0/s1
InChIKeyORTXFBCBBCLZEM-QHCPKHFHSA-N
XLogP6.26
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 160932745) is (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is CC(=O)[C@@H]1CSc2c(-c3ccc(Br)cc3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is ORTXFBCBBCLZEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20BrNO2S/c1-16(29)23-15-31-26-25(18-9-11-21(27)12-10-18)20(14-24(30)28(23)26)13-19-7-4-6-17-5-2-3-8-22(17)19/h2-12,14,23H,13,15H2,1H3/t23-/m0/s1.
What are the key properties of (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
(3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 490.42 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyl-8-(4-bromophenyl)-7-(naphthalen-1-ylmethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 160932745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).