8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C28H29NO7S — CID 130320310

IUPAC8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)C1CSc2c(C3CC3)c(Cc3ccc(OC4O[C@H](CO)CC[C@@H]4O)c4ccccc34)cc(=O)n21
InChIInChI=1S/C28H29NO7S/c30-13-18-8-9-22(31)28(35-18)36-23-10-7-16(19-3-1-2-4-20(19)23)11-17-12-24(32)29-21(27(33)34)14-37-26(29)25(17)15-5-6-15/h1-4,7,10,12,15,18,21-22,28,30-31H,5-6,8-9,11,13-14H2,(H,33,34)/t18-,21?,22-,28?/m0/s1
InChIKeyWPZNRUBLMWKPBP-MPTSHXORSA-N
MW523.61 g/mol
LogP3.44
Rot. Bonds7

About 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 130320310) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID130320310
Molecular FormulaC28H29NO7S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)C1CSc2c(C3CC3)c(Cc3ccc(OC4O[C@H](CO)CC[C@@H]4O)c4ccccc34)cc(=O)n21
InChIInChI=1S/C28H29NO7S/c30-13-18-8-9-22(31)28(35-18)36-23-10-7-16(19-3-1-2-4-20(19)23)11-17-12-24(32)29-21(27(33)34)14-37-26(29)25(17)15-5-6-15/h1-4,7,10,12,15,18,21-22,28,30-31H,5-6,8-9,11,13-14H2,(H,33,34)/t18-,21?,22-,28?/m0/s1
InChIKeyWPZNRUBLMWKPBP-MPTSHXORSA-N
XLogP3.44
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 70683896
(3R)-8-cyclopropyl-7-(1-naphthyloxymethyl)-5-oxo-2,3-dihydrothiazolo[3,2-a]pyridine-3-carboxylic acid
CID 52916591
(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
(3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 52916592
8-Cyclopropyl-7-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2,3-dihydrothiazolo[3,2-a]pyridine-3-carboxylic acid
CID 130298142
(3R)-8-cyclopropyl-7-[(2-methoxy-1-naphthyl)methyl]-5-oxo-2,3-dihydrothiazolo[3,2-a]pyridine-3-carboxylic acid
CID 131989074
(3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 70681773
(3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 70688154
8-Cyclopropyl-7-[(6-methoxynaphthalen-2-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 75953024
(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
8-Cyclopropyl-7-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 130298132
8-cyclopropyl-5-oxo-7-[[4-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 130298135

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 130320310) is 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)C1CSc2c(C3CC3)c(Cc3ccc(OC4O[C@H](CO)CC[C@@H]4O)c4ccccc34)cc(=O)n21.
What is the InChIKey of 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is WPZNRUBLMWKPBP-MPTSHXORSA-N. The full InChI is InChI=1S/C28H29NO7S/c30-13-18-8-9-22(31)28(35-18)36-23-10-7-16(19-3-1-2-4-20(19)23)11-17-12-24(32)29-21(27(33)34)14-37-26(29)25(17)15-5-6-15/h1-4,7,10,12,15,18,21-22,28,30-31H,5-6,8-9,11,13-14H2,(H,33,34)/t18-,21?,22-,28?/m0/s1.
What are the key properties of 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 523.61 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-7-[[4-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 130320310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).