(3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C20H20N2O3S — CID 7092993

About (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 7092993) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

• Compound Name: (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• PubChem CID: 7092993
• Molecular Formula: C20H20N2O3S
• Molecular Weight: 368.46 g/mol
• Exact Mass: 368.12
• IUPAC Name: (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@@H]2CS[C@H]3c4ccccc4C(=O)N23)cc1
• InChI: InChI=1S/C20H20N2O3S/c1-25-14-8-6-13(7-9-14)10-11-21-18(23)17-12-26-20-16-5-3-2-4-15(16)19(24)22(17)20/h2-9,17,20H,10-12H2,1H3,(H,21,23)/t17-,20-/m0/s1
• InChIKey: CMUNNXRZGBWSJJ-PXNSSMCTSA-N
• XLogP: 2.62
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.46
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

The IUPAC name of (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 7092993) is (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

What is the SMILES notation for (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

The canonical SMILES for (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CS[C@H]3c4ccccc4C(=O)N23)cc1.

What is the InChIKey of (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

The InChIKey is CMUNNXRZGBWSJJ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-25-14-8-6-13(7-9-14)10-11-21-18(23)17-12-26-20-16-5-3-2-4-15(16)19(24)22(17)20/h2-9,17,20H,10-12H2,1H3,(H,21,23)/t17-,20-/m0/s1.

What are the key properties of (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?

(3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 7092993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).