(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione

C22H19ClN2O6S — CID 95167141

IUPAC(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)N(c3cccc(Cl)c3)c3c2sc(=O)n3C)c(OC)c2c1OCO2
InChIInChI=1S/C22H19ClN2O6S/c1-24-21-20(32-22(24)27)14(9-16(26)25(21)12-6-4-5-11(23)7-12)13-8-15(28-2)18-19(17(13)29-3)31-10-30-18/h4-8,14H,9-10H2,1-3H3/t14-/m0/s1
InChIKeyRHEKCMDDHHFBNO-AWEZNQCLSA-N
MW474.92 g/mol
LogP4.05
Rot. Bonds4

About (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione

(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione (PubChem CID 95167141) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione.

Molecular Properties

Compound Name(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
PubChem CID95167141
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione
SMILESCOc1cc([C@@H]2CC(=O)N(c3cccc(Cl)c3)c3c2sc(=O)n3C)c(OC)c2c1OCO2
InChIInChI=1S/C22H19ClN2O6S/c1-24-21-20(32-22(24)27)14(9-16(26)25(21)12-6-4-5-11(23)7-12)13-8-15(28-2)18-19(17(13)29-3)31-10-30-18/h4-8,14H,9-10H2,1-3H3/t14-/m0/s1
InChIKeyRHEKCMDDHHFBNO-AWEZNQCLSA-N
XLogP4.05
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione?
The IUPAC name of (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione (CID 95167141) is (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione.
What is the SMILES notation for (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione?
The canonical SMILES for (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione is COc1cc([C@@H]2CC(=O)N(c3cccc(Cl)c3)c3c2sc(=O)n3C)c(OC)c2c1OCO2.
What is the InChIKey of (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione?
The InChIKey is RHEKCMDDHHFBNO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c1-24-21-20(32-22(24)27)14(9-16(26)25(21)12-6-4-5-11(23)7-12)13-8-15(28-2)18-19(17(13)29-3)31-10-30-18/h4-8,14H,9-10H2,1-3H3/t14-/m0/s1.
What are the key properties of (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione?
(7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione has a molecular weight of 474.92 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-(3-chlorophenyl)-7-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-methyl-6,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-2,5-dione is sourced from PubChem (CID 95167141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).