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

C24H23NO4S — CID 130298130

IUPAC(3R)-8-cyclopropyl-7-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCOc1ccc(Cc2cc(=O)n3c(c2C2CC2)SC[C@H]3C(=O)O)c2ccccc12
InChIInChI=1S/C24H23NO4S/c1-2-29-20-10-9-15(17-5-3-4-6-18(17)20)11-16-12-21(26)25-19(24(27)28)13-30-23(25)22(16)14-7-8-14/h3-6,9-10,12,14,19H,2,7-8,11,13H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeySOWCLZOKRGFAQW-IBGZPJMESA-N
MW421.52 g/mol
LogP4.60
Rot. Bonds6

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

(3R)-8-cyclopropyl-7-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 130298130) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is (3R)-8-cyclopropyl-7-[(4-ethoxynaphthalen-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-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID130298130
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name(3R)-8-cyclopropyl-7-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCOc1ccc(Cc2cc(=O)n3c(c2C2CC2)SC[C@H]3C(=O)O)c2ccccc12
InChIInChI=1S/C24H23NO4S/c1-2-29-20-10-9-15(17-5-3-4-6-18(17)20)11-16-12-21(26)25-19(24(27)28)13-30-23(25)22(16)14-7-8-14/h3-6,9-10,12,14,19H,2,7-8,11,13H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeySOWCLZOKRGFAQW-IBGZPJMESA-N
XLogP4.60
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.60
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-[(4-ethoxynaphthalen-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-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 130298130) is (3R)-8-cyclopropyl-7-[(4-ethoxynaphthalen-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-[(4-ethoxynaphthalen-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-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is CCOc1ccc(Cc2cc(=O)n3c(c2C2CC2)SC[C@H]3C(=O)O)c2ccccc12.
What is the InChIKey of (3R)-8-cyclopropyl-7-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is SOWCLZOKRGFAQW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23NO4S/c1-2-29-20-10-9-15(17-5-3-4-6-18(17)20)11-16-12-21(26)25-19(24(27)28)13-30-23(25)22(16)14-7-8-14/h3-6,9-10,12,14,19H,2,7-8,11,13H2,1H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (3R)-8-cyclopropyl-7-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-8-cyclopropyl-7-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 421.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-cyclopropyl-7-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 130298130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).