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

C16H13Cl3N2O3S — CID 139072107

IUPAC4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione
SMILESCc1nc(C)c(-c2c(Cl)c(Cl)c3c(c2Cl)C(=O)N(CCCO)C3=O)s1
InChIInChI=1S/C16H13Cl3N2O3S/c1-6-14(25-7(2)20-6)10-11(17)8-9(12(18)13(10)19)16(24)21(15(8)23)4-3-5-22/h22H,3-5H2,1-2H3
InChIKeyQNTYDLDERQDEQM-UHFFFAOYSA-N
MW419.72 g/mol
LogP4.37
Rot. Bonds4

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

4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione (PubChem CID 139072107) has the molecular formula C16H13Cl3N2O3S and a molecular weight of 419.72 g/mol. Its IUPAC name is 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione
PubChem CID139072107
Molecular FormulaC16H13Cl3N2O3S
Molecular Weight419.72 g/mol
Exact Mass417.97
IUPAC Name4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione
SMILESCc1nc(C)c(-c2c(Cl)c(Cl)c3c(c2Cl)C(=O)N(CCCO)C3=O)s1
InChIInChI=1S/C16H13Cl3N2O3S/c1-6-14(25-7(2)20-6)10-11(17)8-9(12(18)13(10)19)16(24)21(15(8)23)4-3-5-22/h22H,3-5H2,1-2H3
InChIKeyQNTYDLDERQDEQM-UHFFFAOYSA-N
XLogP4.37
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.72
LogP ≤ 54.37
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-(3-hydroxypropyl)isoindole-1,3-dione?
The IUPAC name of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione (CID 139072107) is 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione is Cc1nc(C)c(-c2c(Cl)c(Cl)c3c(c2Cl)C(=O)N(CCCO)C3=O)s1.
What is the InChIKey of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione?
The InChIKey is QNTYDLDERQDEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3S/c1-6-14(25-7(2)20-6)10-11(17)8-9(12(18)13(10)19)16(24)21(15(8)23)4-3-5-22/h22H,3-5H2,1-2H3.
What are the key properties of 4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione?
4,5,7-trichloro-6-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione has a molecular weight of 419.72 g/mol, XLogP of 4.37, 4 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-(3-hydroxypropyl)isoindole-1,3-dione is sourced from PubChem (CID 139072107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).