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

C28H29NO9S — CID 130298135

IUPAC8-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
SMILESO=C(O)C1CSc2c(C3CC3)c(Cc3ccc(OC4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c4ccccc34)cc(=O)n21
InChIInChI=1S/C28H29NO9S/c30-11-20-23(32)24(33)25(34)28(38-20)37-19-8-7-14(16-3-1-2-4-17(16)19)9-15-10-21(31)29-18(27(35)36)12-39-26(29)22(15)13-5-6-13/h1-4,7-8,10,13,18,20,23-25,28,30,32-34H,5-6,9,11-12H2,(H,35,36)/t18?,20-,23-,24-,25+,28?/m1/s1
InChIKeyYPVYNRBEKDQGOC-NPTKXVMTSA-N
MW555.61 g/mol
LogP1.38
Rot. Bonds7

About 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

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 (PubChem CID 130298135) has the molecular formula C28H29NO9S and a molecular weight of 555.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID130298135
Molecular FormulaC28H29NO9S
Molecular Weight555.61 g/mol
Exact Mass555.16
IUPAC Name8-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
SMILESO=C(O)C1CSc2c(C3CC3)c(Cc3ccc(OC4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c4ccccc34)cc(=O)n21
InChIInChI=1S/C28H29NO9S/c30-11-20-23(32)24(33)25(34)28(38-20)37-19-8-7-14(16-3-1-2-4-17(16)19)9-15-10-21(31)29-18(27(35)36)12-39-26(29)22(15)13-5-6-13/h1-4,7-8,10,13,18,20,23-25,28,30,32-34H,5-6,9,11-12H2,(H,35,36)/t18?,20-,23-,24-,25+,28?/m1/s1
InChIKeyYPVYNRBEKDQGOC-NPTKXVMTSA-N
XLogP1.38
TPSA158.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C1CSc2c(C3CC3)c(Cc3ccc(OC4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c4ccccc34)cc(=O)n21.
What is the InChIKey of 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?
The InChIKey is YPVYNRBEKDQGOC-NPTKXVMTSA-N. The full InChI is InChI=1S/C28H29NO9S/c30-11-20-23(32)24(33)25(34)28(38-20)37-19-8-7-14(16-3-1-2-4-17(16)19)9-15-10-21(31)29-18(27(35)36)12-39-26(29)22(15)13-5-6-13/h1-4,7-8,10,13,18,20,23-25,28,30,32-34H,5-6,9,11-12H2,(H,35,36)/t18?,20-,23-,24-,25+,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 555.61 g/mol, XLogP of 1.38, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130298135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).