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

C23H21NO4S — CID 131989074

IUPAC(3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc2ccccc2c1Cc1cc(=O)n2c(c1C1CC1)SC[C@H]2C(=O)O
InChIInChI=1S/C23H21NO4S/c1-28-19-9-8-13-4-2-3-5-16(13)17(19)10-15-11-20(25)24-18(23(26)27)12-29-22(24)21(15)14-6-7-14/h2-5,8-9,11,14,18H,6-7,10,12H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyZRBJALLQGZXYGO-SFHVURJKSA-N
MW407.49 g/mol
LogP4.21
Rot. Bonds5

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

(3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 131989074) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is (3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID131989074
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name(3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc2ccccc2c1Cc1cc(=O)n2c(c1C1CC1)SC[C@H]2C(=O)O
InChIInChI=1S/C23H21NO4S/c1-28-19-9-8-13-4-2-3-5-16(13)17(19)10-15-11-20(25)24-18(23(26)27)12-29-22(24)21(15)14-6-7-14/h2-5,8-9,11,14,18H,6-7,10,12H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyZRBJALLQGZXYGO-SFHVURJKSA-N
XLogP4.21
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 131989074) is (3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is COc1ccc2ccccc2c1Cc1cc(=O)n2c(c1C1CC1)SC[C@H]2C(=O)O.
What is the InChIKey of (3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is ZRBJALLQGZXYGO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-28-19-9-8-13-4-2-3-5-16(13)17(19)10-15-11-20(25)24-18(23(26)27)12-29-22(24)21(15)14-6-7-14/h2-5,8-9,11,14,18H,6-7,10,12H2,1H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-cyclopropyl-7-[(2-methoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 131989074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).