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

C15H11Cl3N2O3S — CID 71495461

IUPAC4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione
SMILESCc1nc(C)c(-c2c(Cl)c(Cl)c3c(c2Cl)C(=O)N(CCO)C3=O)s1
InChIInChI=1S/C15H11Cl3N2O3S/c1-5-13(24-6(2)19-5)9-10(16)7-8(11(17)12(9)18)15(23)20(3-4-21)14(7)22/h21H,3-4H2,1-2H3
InChIKeyNJOUBOTYHKFBOE-UHFFFAOYSA-N
MW405.69 g/mol
LogP3.98
Rot. Bonds3

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

4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione (PubChem CID 71495461) has the molecular formula C15H11Cl3N2O3S and a molecular weight of 405.69 g/mol. Its IUPAC name is 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione
PubChem CID71495461
Molecular FormulaC15H11Cl3N2O3S
Molecular Weight405.69 g/mol
Exact Mass403.96
IUPAC Name4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione
SMILESCc1nc(C)c(-c2c(Cl)c(Cl)c3c(c2Cl)C(=O)N(CCO)C3=O)s1
InChIInChI=1S/C15H11Cl3N2O3S/c1-5-13(24-6(2)19-5)9-10(16)7-8(11(17)12(9)18)15(23)20(3-4-21)14(7)22/h21H,3-4H2,1-2H3
InChIKeyNJOUBOTYHKFBOE-UHFFFAOYSA-N
XLogP3.98
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxyethyl)isoindole-1,3-dione?
The IUPAC name of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione (CID 71495461) is 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione is Cc1nc(C)c(-c2c(Cl)c(Cl)c3c(c2Cl)C(=O)N(CCO)C3=O)s1.
What is the InChIKey of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione?
The InChIKey is NJOUBOTYHKFBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O3S/c1-5-13(24-6(2)19-5)9-10(16)7-8(11(17)12(9)18)15(23)20(3-4-21)14(7)22/h21H,3-4H2,1-2H3.
What are the key properties of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione?
4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(2-hydroxyethyl)isoindole-1,3-dione has a molecular weight of 405.69 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-hydroxyethyl)isoindole-1,3-dione is sourced from PubChem (CID 71495461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).