(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C48H38N2O6S3 — CID 131989078

IUPAC(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21.O=C(O)c1c(-c2ccsc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C26H19NO3S2.C22H19NO3S/c28-21-13-19(12-17-6-3-5-15-4-1-2-7-20(15)17)22(16-8-9-16)25-27(21)23(26(29)30)24(32-25)18-10-11-31-14-18;24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,10-11,13-14,16H,8-9,12H2,(H,29,30);1-7,11,14,18H,8-10,12H2,(H,25,26)/t;18-/m.1/s1
InChIKeyLBHGFWRKSBKHQV-GRCRRGHYSA-N
MW835.04 g/mol
LogP10.61
Rot. Bonds9

About (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 131989078) has the molecular formula C48H38N2O6S3 and a molecular weight of 835.04 g/mol. Its IUPAC name is (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID131989078
Molecular FormulaC48H38N2O6S3
Molecular Weight835.04 g/mol
Exact Mass834.19
IUPAC Name(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21.O=C(O)c1c(-c2ccsc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C26H19NO3S2.C22H19NO3S/c28-21-13-19(12-17-6-3-5-15-4-1-2-7-20(15)17)22(16-8-9-16)25-27(21)23(26(29)30)24(32-25)18-10-11-31-14-18;24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,10-11,13-14,16H,8-9,12H2,(H,29,30);1-7,11,14,18H,8-10,12H2,(H,25,26)/t;18-/m.1/s1
InChIKeyLBHGFWRKSBKHQV-GRCRRGHYSA-N
XLogP10.61
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.04
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[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 (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 131989078) is (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21.O=C(O)c1c(-c2ccsc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12.
What is the InChIKey of (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is LBHGFWRKSBKHQV-GRCRRGHYSA-N. The full InChI is InChI=1S/C26H19NO3S2.C22H19NO3S/c28-21-13-19(12-17-6-3-5-15-4-1-2-7-20(15)17)22(16-8-9-16)25-27(21)23(26(29)30)24(32-25)18-10-11-31-14-18;24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,10-11,13-14,16H,8-9,12H2,(H,29,30);1-7,11,14,18H,8-10,12H2,(H,25,26)/t;18-/m.1/s1.
What are the key properties of (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 835.04 g/mol, XLogP of 10.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid;8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 131989078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).