2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol

C20H21N3O4S — CID 5271000

IUPAC2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol
SMILESCOc1ccc(-c2nc(-c3ccc(CN(C)CCO)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O4S/c1-22(9-10-24)12-14-3-5-15(6-4-14)17-13-28-20(21-17)16-7-8-19(27-2)18(11-16)23(25)26/h3-8,11,13,24H,9-10,12H2,1-2H3
InChIKeyQKNGSAUBLGASOW-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.82
Rot. Bonds8

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

2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol (PubChem CID 5271000) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol
PubChem CID5271000
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol
SMILESCOc1ccc(-c2nc(-c3ccc(CN(C)CCO)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O4S/c1-22(9-10-24)12-14-3-5-15(6-4-14)17-13-28-20(21-17)16-7-8-19(27-2)18(11-16)23(25)26/h3-8,11,13,24H,9-10,12H2,1-2H3
InChIKeyQKNGSAUBLGASOW-UHFFFAOYSA-N
XLogP3.82
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
CID 2746991
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 108725343
1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3862445
1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3661554
4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19096613
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 63383509
2-(3,4-dimethoxyphenyl)-4-phenyl-1,3-thiazole
CID 1147052
2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
CID 155666866

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol (CID 5271000) is 2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol is COc1ccc(-c2nc(-c3ccc(CN(C)CCO)cc3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol?
The InChIKey is QKNGSAUBLGASOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-22(9-10-24)12-14-3-5-15(6-4-14)17-13-28-20(21-17)16-7-8-19(27-2)18(11-16)23(25)26/h3-8,11,13,24H,9-10,12H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol?
2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol has a molecular weight of 399.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol is sourced from PubChem (CID 5271000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).