2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol

C18H18N4O4S — CID 155666866

IUPAC2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
SMILESCOc1ccc([N+](=O)[O-])c(N(CCO)Cc2csc(-c3ccccc3)n2)n1
InChIInChI=1S/C18H18N4O4S/c1-26-16-8-7-15(22(24)25)17(20-16)21(9-10-23)11-14-12-27-18(19-14)13-5-3-2-4-6-13/h2-8,12,23H,9-11H2,1H3
InChIKeySQEUIUBHAQUPOS-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.12
Rot. Bonds8

About 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol

2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol (PubChem CID 155666866) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
PubChem CID155666866
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
SMILESCOc1ccc([N+](=O)[O-])c(N(CCO)Cc2csc(-c3ccccc3)n2)n1
InChIInChI=1S/C18H18N4O4S/c1-26-16-8-7-15(22(24)25)17(20-16)21(9-10-23)11-14-12-27-18(19-14)13-5-3-2-4-6-13/h2-8,12,23H,9-11H2,1H3
InChIKeySQEUIUBHAQUPOS-UHFFFAOYSA-N
XLogP3.12
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol?
The IUPAC name of 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol (CID 155666866) is 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol is COc1ccc([N+](=O)[O-])c(N(CCO)Cc2csc(-c3ccccc3)n2)n1.
What is the InChIKey of 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol?
The InChIKey is SQEUIUBHAQUPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-26-16-8-7-15(22(24)25)17(20-16)21(9-10-23)11-14-12-27-18(19-14)13-5-3-2-4-6-13/h2-8,12,23H,9-11H2,1H3.
What are the key properties of 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol?
2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol has a molecular weight of 386.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol is sourced from PubChem (CID 155666866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).