(3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C23H21NO4S — CID 52916593

IUPAC(3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc2cc(Cc3cc(=O)n4c(c3C3CC3)SC[C@H]4C(=O)O)ccc2c1
InChIInChI=1S/C23H21NO4S/c1-28-18-7-6-15-8-13(2-3-16(15)10-18)9-17-11-20(25)24-19(23(26)27)12-29-22(24)21(17)14-4-5-14/h2-3,6-8,10-11,14,19H,4-5,9,12H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyLRFUNCFIILNNST-IBGZPJMESA-N
MW407.49 g/mol
LogP4.21
Rot. Bonds5

About (3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 52916593) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is (3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-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-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID52916593
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name(3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc2cc(Cc3cc(=O)n4c(c3C3CC3)SC[C@H]4C(=O)O)ccc2c1
InChIInChI=1S/C23H21NO4S/c1-28-18-7-6-15-8-13(2-3-16(15)10-18)9-17-11-20(25)24-19(23(26)27)12-29-22(24)21(17)14-4-5-14/h2-3,6-8,10-11,14,19H,4-5,9,12H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyLRFUNCFIILNNST-IBGZPJMESA-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-[(6-methoxynaphthalen-2-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-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 52916593) is (3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-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-[(6-methoxynaphthalen-2-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-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is COc1ccc2cc(Cc3cc(=O)n4c(c3C3CC3)SC[C@H]4C(=O)O)ccc2c1.
What is the InChIKey of (3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is LRFUNCFIILNNST-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21NO4S/c1-28-18-7-6-15-8-13(2-3-16(15)10-18)9-17-11-20(25)24-19(23(26)27)12-29-22(24)21(17)14-4-5-14/h2-3,6-8,10-11,14,19H,4-5,9,12H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-8-cyclopropyl-7-[(6-methoxynaphthalen-2-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-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 52916593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).