(3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C18H18N2O3S — CID 2013184

IUPAC(3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)NCc1ccco1
InChIInChI=1S/C18H18N2O3S/c1-18(2)14(15(21)19-10-11-6-5-9-23-11)20-16(22)12-7-3-4-8-13(12)17(20)24-18/h3-9,14,17H,10H2,1-2H3,(H,19,21)/t14-,17+/m0/s1
InChIKeyZOHRCALOGFNDEZ-WMLDXEAASA-N
MW342.42 g/mol
LogP2.94
Rot. Bonds3

About (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 2013184) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID2013184
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESCC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)NCc1ccco1
InChIInChI=1S/C18H18N2O3S/c1-18(2)14(15(21)19-10-11-6-5-9-23-11)20-16(22)12-7-3-4-8-13(12)17(20)24-18/h3-9,14,17H,10H2,1-2H3,(H,19,21)/t14-,17+/m0/s1
InChIKeyZOHRCALOGFNDEZ-WMLDXEAASA-N
XLogP2.94
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,9bR)-N-[(4-chlorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7722937
(3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7722615
2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3814050
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3826455
(3R,9bR)-N-(furan-2-ylmethyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7174917
(3R)-N-(furan-2-ylmethyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 665466
(3R,9bS)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853384
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3721389
(3R,9bR)-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40962855
N-cyclohexyl-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4616932
(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-sulfanylpropanoate
CID 7068712
(2R)-2-[[(3R,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-4-methylpentanoate
CID 7095361

Frequently Asked Questions

What is the IUPAC name of (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 2013184) is (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)NCc1ccco1.
What is the InChIKey of (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is ZOHRCALOGFNDEZ-WMLDXEAASA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-18(2)14(15(21)19-10-11-6-5-9-23-11)20-16(22)12-7-3-4-8-13(12)17(20)24-18/h3-9,14,17H,10H2,1-2H3,(H,19,21)/t14-,17+/m0/s1.
What are the key properties of (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9bR)-N-(furan-2-ylmethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 2013184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).