5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione

C19H13Cl2N3O2S — CID 168581302

IUPAC5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione
SMILESCc1cc(NCc2cnc(Cl)s2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C19H13Cl2N3O2S/c1-10-6-12(22-8-13-9-23-19(21)27-13)3-5-16(10)24-17(25)14-4-2-11(20)7-15(14)18(24)26/h2-7,9,22H,8H2,1H3
InChIKeyVVGNMJMQWAWNKN-UHFFFAOYSA-N
MW418.31 g/mol
LogP5.17
Rot. Bonds4

About 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione

5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione (PubChem CID 168581302) has the molecular formula C19H13Cl2N3O2S and a molecular weight of 418.31 g/mol. Its IUPAC name is 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione
PubChem CID168581302
Molecular FormulaC19H13Cl2N3O2S
Molecular Weight418.31 g/mol
Exact Mass417.01
IUPAC Name5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione
SMILESCc1cc(NCc2cnc(Cl)s2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C19H13Cl2N3O2S/c1-10-6-12(22-8-13-9-23-19(21)27-13)3-5-16(10)24-17(25)14-4-2-11(20)7-15(14)18(24)26/h2-7,9,22H,8H2,1H3
InChIKeyVVGNMJMQWAWNKN-UHFFFAOYSA-N
XLogP5.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.17
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

2-tert-butyl-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]isoindole-1,3-dione
CID 168581821
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 19169546
2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione
CID 59549623
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]pyridine-2-carboxamide
CID 45110009
4-chloro-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]benzamide
CID 19165779
N-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]-2-methylpropanamide
CID 168580981
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-ethyl-3H-indol-2-one
CID 168583424
ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate
CID 168580385
1-[5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 168580151

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione (CID 168581302) is 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione is Cc1cc(NCc2cnc(Cl)s2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione?
The InChIKey is VVGNMJMQWAWNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2S/c1-10-6-12(22-8-13-9-23-19(21)27-13)3-5-16(10)24-17(25)14-4-2-11(20)7-15(14)18(24)26/h2-7,9,22H,8H2,1H3.
What are the key properties of 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione?
5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione has a molecular weight of 418.31 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168581302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).