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

C18H12ClF3N2O2S — CID 40917108

IUPAC(3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C18H12ClF3N2O2S/c19-12-6-5-9(18(20,21)22)7-13(12)23-15(25)14-8-27-17-11-4-2-1-3-10(11)16(26)24(14)17/h1-7,14,17H,8H2,(H,23,25)/t14-,17+/m0/s1
InChIKeyKLDYPXRCRYXCRR-WMLDXEAASA-N
MW412.82 g/mol
LogP4.57
Rot. Bonds2

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

(3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 40917108) has the molecular formula C18H12ClF3N2O2S and a molecular weight of 412.82 g/mol. Its IUPAC name is (3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID40917108
Molecular FormulaC18H12ClF3N2O2S
Molecular Weight412.82 g/mol
Exact Mass412.03
IUPAC Name(3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C18H12ClF3N2O2S/c19-12-6-5-9(18(20,21)22)7-13(12)23-15(25)14-8-27-17-11-4-2-1-3-10(11)16(26)24(14)17/h1-7,14,17H,8H2,(H,23,25)/t14-,17+/m0/s1
InChIKeyKLDYPXRCRYXCRR-WMLDXEAASA-N
XLogP4.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(3R,9bS)-5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7720982
(3R,9bS)-N-(4-methoxyphenyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 915559
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110424566
N-benzyl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3810123
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
CID 7094326
5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3531897
(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid
CID 7094915
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152284
(3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4-(thiophen-2-ylmethyl)morpholine-3-carboxamide
CID 97105068
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120795
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 40917108) is (3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-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-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N21.
What is the InChIKey of (3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is KLDYPXRCRYXCRR-WMLDXEAASA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S/c19-12-6-5-9(18(20,21)22)7-13(12)23-15(25)14-8-27-17-11-4-2-1-3-10(11)16(26)24(14)17/h1-7,14,17H,8H2,(H,23,25)/t14-,17+/m0/s1.
What are the key properties of (3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 412.82 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 40917108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).