4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol

C9H6ClN3O3S — CID 19982264

IUPAC4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol
SMILESO=[N+]([O-])c1sc(Nc2ccc(O)cc2)nc1Cl
InChIInChI=1S/C9H6ClN3O3S/c10-7-8(13(15)16)17-9(12-7)11-5-1-3-6(14)4-2-5/h1-4,14H,(H,11,12)
InChIKeyOLOBTEVAIHTSJQ-UHFFFAOYSA-N
MW271.69 g/mol
LogP3.15
Rot. Bonds3

About 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol

4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol (PubChem CID 19982264) has the molecular formula C9H6ClN3O3S and a molecular weight of 271.69 g/mol. Its IUPAC name is 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol.

Molecular Properties

Compound Name4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol
PubChem CID19982264
Molecular FormulaC9H6ClN3O3S
Molecular Weight271.69 g/mol
Exact Mass270.98
IUPAC Name4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol
SMILESO=[N+]([O-])c1sc(Nc2ccc(O)cc2)nc1Cl
InChIInChI=1S/C9H6ClN3O3S/c10-7-8(13(15)16)17-9(12-7)11-5-1-3-6(14)4-2-5/h1-4,14H,(H,11,12)
InChIKeyOLOBTEVAIHTSJQ-UHFFFAOYSA-N
XLogP3.15
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol?
The IUPAC name of 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol (CID 19982264) is 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol.
What is the SMILES notation for 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol?
The canonical SMILES for 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol is O=[N+]([O-])c1sc(Nc2ccc(O)cc2)nc1Cl.
What is the InChIKey of 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol?
The InChIKey is OLOBTEVAIHTSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3S/c10-7-8(13(15)16)17-9(12-7)11-5-1-3-6(14)4-2-5/h1-4,14H,(H,11,12).
What are the key properties of 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol?
4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol has a molecular weight of 271.69 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol is sourced from PubChem (CID 19982264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).