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

C19H18N2O3S — CID 7741007

IUPAC(3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C19H18N2O3S/c1-24-16-9-5-2-6-12(16)10-20-17(22)15-11-25-19-14-8-4-3-7-13(14)18(23)21(15)19/h2-9,15,19H,10-11H2,1H3,(H,20,22)/t15-,19+/m0/s1
InChIKeyXPSACKQWBPWZNI-HNAYVOBHSA-N
MW354.43 g/mol
LogP2.58
Rot. Bonds4

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

(3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 7741007) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID7741007
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C19H18N2O3S/c1-24-16-9-5-2-6-12(16)10-20-17(22)15-11-25-19-14-8-4-3-7-13(14)18(23)21(15)19/h2-9,15,19H,10-11H2,1H3,(H,20,22)/t15-,19+/m0/s1
InChIKeyXPSACKQWBPWZNI-HNAYVOBHSA-N
XLogP2.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,9bR)-N-[(2-chlorophenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7732441
N-benzyl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3810123
5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3531897
(3R,9bS)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092993
(3R)-N-(furan-2-ylmethyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 665466
(3R,9bR)-N-(furan-2-ylmethyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7174917
(3R,9bS)-N-(4-methoxyphenyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 915559
(3R,9bS)-5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7720982
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025
(3R,9bS)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002560
(3R,9bR)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002561

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 7741007) is (3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is COc1ccccc1CNC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21.
What is the InChIKey of (3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is XPSACKQWBPWZNI-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-24-16-9-5-2-6-12(16)10-20-17(22)15-11-25-19-14-8-4-3-7-13(14)18(23)21(15)19/h2-9,15,19H,10-11H2,1H3,(H,20,22)/t15-,19+/m0/s1.
What are the key properties of (3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-N-[(2-methoxyphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 7741007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).