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

C17H15ClN4O3S — CID 155666830

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(Cl)nc1N(CCO)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H15ClN4O3S/c18-15-7-6-14(22(24)25)16(20-15)21(8-9-23)10-13-11-26-17(19-13)12-4-2-1-3-5-12/h1-7,11,23H,8-10H2
InChIKeyDNFGMJWDZPBVPA-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.77
Rot. Bonds7

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

2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol (PubChem CID 155666830) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
PubChem CID155666830
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(Cl)nc1N(CCO)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H15ClN4O3S/c18-15-7-6-14(22(24)25)16(20-15)21(8-9-23)10-13-11-26-17(19-13)12-4-2-1-3-5-12/h1-7,11,23H,8-10H2
InChIKeyDNFGMJWDZPBVPA-UHFFFAOYSA-N
XLogP3.77
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-methoxy-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol
CID 155666866
2-[(6-chloro-3-nitro-2-pyridinyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]ethanol
CID 155666860
2-[benzyl-(3-nitro-2-pyridinyl)amino]ethanol
CID 28848522
2-[(2-phenyl-1,3-thiazol-4-yl)methyl-prop-2-enylamino]ethanol
CID 115631926
2-[(6-amino-5-nitro-2-pyridinyl)-benzylamino]ethanol
CID 79826901
carboxy-(6-chloro-3-nitro-2-pyridinyl)carbamic acid
CID 87550888
6-(dibenzylamino)-5-nitropyridine-2-carboxylic acid
CID 67420399
2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116
N'-methyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 55103704
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
N'-benzyl-N'-(6-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511752
2-[(6-hydrazinyl-3-nitro-2-pyridinyl)-(2-hydroxyethyl)amino]ethanol
CID 80898902

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol (CID 155666830) is 2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol is O=[N+]([O-])c1ccc(Cl)nc1N(CCO)Cc1csc(-c2ccccc2)n1.
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol?
The InChIKey is DNFGMJWDZPBVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c18-15-7-6-14(22(24)25)16(20-15)21(8-9-23)10-13-11-26-17(19-13)12-4-2-1-3-5-12/h1-7,11,23H,8-10H2.
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol?
2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol has a molecular weight of 390.85 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-nitro-2-pyridinyl)-[(2-phenyl-1,3-thiazol-4-yl)methyl]amino]ethanol is sourced from PubChem (CID 155666830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).