4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione

C14H9Cl3N2O2S — CID 71495375

IUPAC4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione
SMILESCc1nc(C)c(-c2c(Cl)c(Cl)c3c(c2Cl)C(=O)N(C)C3=O)s1
InChIInChI=1S/C14H9Cl3N2O2S/c1-4-12(22-5(2)18-4)8-9(15)6-7(10(16)11(8)17)14(21)19(3)13(6)20/h1-3H3
InChIKeyUBCDKPJOYDRCTH-UHFFFAOYSA-N
MW375.66 g/mol
LogP4.61
Rot. Bonds1

About 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione

4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione (PubChem CID 71495375) has the molecular formula C14H9Cl3N2O2S and a molecular weight of 375.66 g/mol. Its IUPAC name is 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione
PubChem CID71495375
Molecular FormulaC14H9Cl3N2O2S
Molecular Weight375.66 g/mol
Exact Mass373.95
IUPAC Name4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione
SMILESCc1nc(C)c(-c2c(Cl)c(Cl)c3c(c2Cl)C(=O)N(C)C3=O)s1
InChIInChI=1S/C14H9Cl3N2O2S/c1-4-12(22-5(2)18-4)8-9(15)6-7(10(16)11(8)17)14(21)19(3)13(6)20/h1-3H3
InChIKeyUBCDKPJOYDRCTH-UHFFFAOYSA-N
XLogP4.61
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.66
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione?
The IUPAC name of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione (CID 71495375) is 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione.
What is the SMILES notation for 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione?
The canonical SMILES for 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione is Cc1nc(C)c(-c2c(Cl)c(Cl)c3c(c2Cl)C(=O)N(C)C3=O)s1.
What is the InChIKey of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione?
The InChIKey is UBCDKPJOYDRCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O2S/c1-4-12(22-5(2)18-4)8-9(15)6-7(10(16)11(8)17)14(21)19(3)13(6)20/h1-3H3.
What are the key properties of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione?
4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione has a molecular weight of 375.66 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylisoindole-1,3-dione is sourced from PubChem (CID 71495375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).