2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C16H18N2O2S — CID 3814050

IUPAC2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESC=CCNC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C
InChIInChI=1S/C16H18N2O2S/c1-4-9-17-13(19)12-16(2,3)21-15-11-8-6-5-7-10(11)14(20)18(12)15/h4-8,12,15H,1,9H2,2-3H3,(H,17,19)
InChIKeyHJDTYUCWQICDMF-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.34
Rot. Bonds3

About 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 3814050) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID3814050
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESC=CCNC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C
InChIInChI=1S/C16H18N2O2S/c1-4-9-17-13(19)12-16(2,3)21-15-11-8-6-5-7-10(11)14(20)18(12)15/h4-8,12,15H,1,9H2,2-3H3,(H,17,19)
InChIKeyHJDTYUCWQICDMF-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 3814050) is 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is C=CCNC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C.
What is the InChIKey of 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is HJDTYUCWQICDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-9-17-13(19)12-16(2,3)21-15-11-8-6-5-7-10(11)14(20)18(12)15/h4-8,12,15H,1,9H2,2-3H3,(H,17,19).
What are the key properties of 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 3814050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).