2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione

C16H16ClN3O2S — CID 168581821

IUPAC2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(NCc3cnc(Cl)s3)cc2C1=O
InChIInChI=1S/C16H16ClN3O2S/c1-16(2,3)20-13(21)11-5-4-9(6-12(11)14(20)22)18-7-10-8-19-15(17)23-10/h4-6,8,18H,7H2,1-3H3
InChIKeyUVLNUVNFLQLSFM-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.80
Rot. Bonds3

About 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione

2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione (PubChem CID 168581821) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione
PubChem CID168581821
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(NCc3cnc(Cl)s3)cc2C1=O
InChIInChI=1S/C16H16ClN3O2S/c1-16(2,3)20-13(21)11-5-4-9(6-12(11)14(20)22)18-7-10-8-19-15(17)23-10/h4-6,8,18H,7H2,1-3H3
InChIKeyUVLNUVNFLQLSFM-UHFFFAOYSA-N
XLogP3.80
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione
CID 168581302
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-methyl-3,4-dihydroquinazolin-2-one
CID 168582587
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methylbenzotriazol-5-amine
CID 168584143
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
6-[(2-chloro-1,3-thiazol-5-yl)methylamino]chromen-4-one
CID 168583307
N-[5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]-4-methylbenzamide
CID 168581864
5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-ethyl-3H-indol-2-one
CID 168583424
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoroquinolin-6-amine
CID 168581212
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione (CID 168581821) is 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione is CC(C)(C)N1C(=O)c2ccc(NCc3cnc(Cl)s3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione?
The InChIKey is UVLNUVNFLQLSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-16(2,3)20-13(21)11-5-4-9(6-12(11)14(20)22)18-7-10-8-19-15(17)23-10/h4-6,8,18H,7H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione?
2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione has a molecular weight of 349.84 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione is sourced from PubChem (CID 168581821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).