(3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C20H18Cl2N2O4S — CID 40884514

IUPAC(3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O4S/c1-27-15-6-5-12-16(17(15)28-2)19(26)24-14(9-29-20(12)24)18(25)23-8-10-3-4-11(21)7-13(10)22/h3-7,14,20H,8-9H2,1-2H3,(H,23,25)/t14-,20+/m0/s1
InChIKeyPEUQONCNQKBLCG-VBKZILBWSA-N
MW453.35 g/mol
LogP3.90
Rot. Bonds5

About (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 40884514) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID40884514
Molecular FormulaC20H18Cl2N2O4S
Molecular Weight453.35 g/mol
Exact Mass452.04
IUPAC Name(3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl2N2O4S/c1-27-15-6-5-12-16(17(15)28-2)19(26)24-14(9-29-20(12)24)18(25)23-8-10-3-4-11(21)7-13(10)22/h3-7,14,20H,8-9H2,1-2H3,(H,23,25)/t14-,20+/m0/s1
InChIKeyPEUQONCNQKBLCG-VBKZILBWSA-N
XLogP3.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4254741
(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7091880
(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
6,7-dimethoxy-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3442105
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 828542
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 6948167
(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093026
(3R,9bS)-N-[(2S)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093025
N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3719486
(3R,9bS)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40884463
6,7-dimethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 91823068

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 40884514) is (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is PEUQONCNQKBLCG-VBKZILBWSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c1-27-15-6-5-12-16(17(15)28-2)19(26)24-14(9-29-20(12)24)18(25)23-8-10-3-4-11(21)7-13(10)22/h3-7,14,20H,8-9H2,1-2H3,(H,23,25)/t14-,20+/m0/s1.
What are the key properties of (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 453.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 40884514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).