methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C26H20N4O5S2 — CID 129444240

IUPACmethyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=c2sc(=Cc3cccnc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1cccnc1
InChIInChI=1S/C26H20N4O5S2/c1-35-26(32)21-20(17-8-6-12-29-15-17)22(37(33,34)18-9-3-2-4-10-18)23(27)30-24(31)19(36-25(21)30)13-16-7-5-11-28-14-16/h2-15,20H,27H2,1H3/t20-/m1/s1
InChIKeySEOQBBUYBNOTQV-HXUWFJFHSA-N
MW532.60 g/mol
LogP1.21
Rot. Bonds5

About methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 129444240) has the molecular formula C26H20N4O5S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
PubChem CID129444240
Molecular FormulaC26H20N4O5S2
Molecular Weight532.60 g/mol
Exact Mass532.09
IUPAC Namemethyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=c2sc(=Cc3cccnc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1cccnc1
InChIInChI=1S/C26H20N4O5S2/c1-35-26(32)21-20(17-8-6-12-29-15-17)22(37(33,34)18-9-3-2-4-10-18)23(27)30-24(31)19(36-25(21)30)13-16-7-5-11-28-14-16/h2-15,20H,27H2,1H3/t20-/m1/s1
InChIKeySEOQBBUYBNOTQV-HXUWFJFHSA-N
XLogP1.21
TPSA134.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 129444240) is methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is COC(=O)C1=c2sc(=Cc3cccnc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1cccnc1.
What is the InChIKey of methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
The InChIKey is SEOQBBUYBNOTQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H20N4O5S2/c1-35-26(32)21-20(17-8-6-12-29-15-17)22(37(33,34)18-9-3-2-4-10-18)23(27)30-24(31)19(36-25(21)30)13-16-7-5-11-28-14-16/h2-15,20H,27H2,1H3/t20-/m1/s1.
What are the key properties of methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?
methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-5-amino-6-(benzenesulfonyl)-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 129444240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).