(3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C19H20BrNO3S — CID 101386511

IUPAC(3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCc1cc(=O)n2c(c1-c1ccc(Br)cc1)SC[C@H]2C(=O)O
InChIInChI=1S/C19H20BrNO3S/c1-2-3-4-5-13-10-16(22)21-15(19(23)24)11-25-18(21)17(13)12-6-8-14(20)9-7-12/h6-10,15H,2-5,11H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyTYRSZQOIKWBWKP-HNNXBMFYSA-N
MW422.34 g/mol
LogP4.74
Rot. Bonds6

About (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 101386511) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID101386511
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC Name(3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCc1cc(=O)n2c(c1-c1ccc(Br)cc1)SC[C@H]2C(=O)O
InChIInChI=1S/C19H20BrNO3S/c1-2-3-4-5-13-10-16(22)21-15(19(23)24)11-25-18(21)17(13)12-6-8-14(20)9-7-12/h6-10,15H,2-5,11H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyTYRSZQOIKWBWKP-HNNXBMFYSA-N
XLogP4.74
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 101386511) is (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is CCCCCc1cc(=O)n2c(c1-c1ccc(Br)cc1)SC[C@H]2C(=O)O.
What is the InChIKey of (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is TYRSZQOIKWBWKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-2-3-4-5-13-10-16(22)21-15(19(23)24)11-25-18(21)17(13)12-6-8-14(20)9-7-12/h6-10,15H,2-5,11H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 422.34 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(4-bromophenyl)-5-oxo-7-pentyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 101386511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).