4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol

C10H8ClN3O3S — CID 168579558

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(NCc2cnc(Cl)s2)ccc1O
InChIInChI=1S/C10H8ClN3O3S/c11-10-13-5-7(18-10)4-12-6-1-2-9(15)8(3-6)14(16)17/h1-3,5,12,15H,4H2
InChIKeyVUMHYJNNDDUFTJ-UHFFFAOYSA-N
MW285.71 g/mol
LogP3.02
Rot. Bonds4

About 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol (PubChem CID 168579558) has the molecular formula C10H8ClN3O3S and a molecular weight of 285.71 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
PubChem CID168579558
Molecular FormulaC10H8ClN3O3S
Molecular Weight285.71 g/mol
Exact Mass285.00
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
SMILESO=[N+]([O-])c1cc(NCc2cnc(Cl)s2)ccc1O
InChIInChI=1S/C10H8ClN3O3S/c11-10-13-5-7(18-10)4-12-6-1-2-9(15)8(3-6)14(16)17/h1-3,5,12,15H,4H2
InChIKeyVUMHYJNNDDUFTJ-UHFFFAOYSA-N
XLogP3.02
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine
CID 168583950
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
4-(ethylamino)-2-nitrophenol
CID 57133971
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
CID 54883087
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzene-1,4-diol
CID 168582764
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoroquinolin-6-amine
CID 168581212
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol (CID 168579558) is 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol is O=[N+]([O-])c1cc(NCc2cnc(Cl)s2)ccc1O.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol?
The InChIKey is VUMHYJNNDDUFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3S/c11-10-13-5-7(18-10)4-12-6-1-2-9(15)8(3-6)14(16)17/h1-3,5,12,15H,4H2.
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol?
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol has a molecular weight of 285.71 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol is sourced from PubChem (CID 168579558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).