4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol

C17H15N3O3S — CID 174450675

IUPAC4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol
SMILESO=[N+]([O-])c1ccc(CNCc2nc(-c3ccc(O)cc3)cs2)cc1
InChIInChI=1S/C17H15N3O3S/c21-15-7-3-13(4-8-15)16-11-24-17(19-16)10-18-9-12-1-5-14(6-2-12)20(22)23/h1-8,11,18,21H,9-10H2
InChIKeyDXQBMCQUEXXEPI-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.71
Rot. Bonds6

About 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol

4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol (PubChem CID 174450675) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol
PubChem CID174450675
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol
SMILESO=[N+]([O-])c1ccc(CNCc2nc(-c3ccc(O)cc3)cs2)cc1
InChIInChI=1S/C17H15N3O3S/c21-15-7-3-13(4-8-15)16-11-24-17(19-16)10-18-9-12-1-5-14(6-2-12)20(22)23/h1-8,11,18,21H,9-10H2
InChIKeyDXQBMCQUEXXEPI-UHFFFAOYSA-N
XLogP3.71
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
4-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]phenol
CID 53391458
[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methylcarbamic acid
CID 146469372
4-[[2-[(4-nitrophenyl)methyl]hydrazinyl]methyl]phenol
CID 57008616
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
2-(4-fluorophenyl)-N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 110393662
4-[2,6-bis(4-nitrophenyl)-4-pyridinyl]phenol
CID 141380710
4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine
CID 2801363
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole
CID 63332999
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol (CID 174450675) is 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol is O=[N+]([O-])c1ccc(CNCc2nc(-c3ccc(O)cc3)cs2)cc1.
What is the InChIKey of 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol?
The InChIKey is DXQBMCQUEXXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-15-7-3-13(4-8-15)16-11-24-17(19-16)10-18-9-12-1-5-14(6-2-12)20(22)23/h1-8,11,18,21H,9-10H2.
What are the key properties of 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol?
4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol has a molecular weight of 341.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 174450675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).