3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol

C13H14Cl2N2OS — CID 109379738

IUPAC3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol
SMILESOCCCNCc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C13H14Cl2N2OS/c14-9-2-3-11(15)10(6-9)12-8-19-13(17-12)7-16-4-1-5-18/h2-3,6,8,16,18H,1,4-5,7H2
InChIKeyLASDBFTUMNWITE-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.59
Rot. Bonds6

About 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol

3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol (PubChem CID 109379738) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol
PubChem CID109379738
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC Name3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol
SMILESOCCCNCc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIInChI=1S/C13H14Cl2N2OS/c14-9-2-3-11(15)10(6-9)12-8-19-13(17-12)7-16-4-1-5-18/h2-3,6,8,16,18H,1,4-5,7H2
InChIKeyLASDBFTUMNWITE-UHFFFAOYSA-N
XLogP3.59
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol?
The IUPAC name of 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol (CID 109379738) is 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol is OCCCNCc1nc(-c2cc(Cl)ccc2Cl)cs1.
What is the InChIKey of 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol?
The InChIKey is LASDBFTUMNWITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c14-9-2-3-11(15)10(6-9)12-8-19-13(17-12)7-16-4-1-5-18/h2-3,6,8,16,18H,1,4-5,7H2.
What are the key properties of 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol?
3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol has a molecular weight of 317.24 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]methylamino]propan-1-ol is sourced from PubChem (CID 109379738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).