3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid

C10H8ClN3O6S2 — CID 168580618

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc(NCc2cnc(Cl)s2)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H8ClN3O6S2/c11-10-13-4-6(21-10)3-12-7-1-5(14(16)17)2-8(9(7)15)22(18,19)20/h1-2,4,12,15H,3H2,(H,18,19,20)
InChIKeyYXAOOLSWMVXNLB-UHFFFAOYSA-N
MW365.78 g/mol
LogP2.27
Rot. Bonds5

About 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid

3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid (PubChem CID 168580618) has the molecular formula C10H8ClN3O6S2 and a molecular weight of 365.78 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid
PubChem CID168580618
Molecular FormulaC10H8ClN3O6S2
Molecular Weight365.78 g/mol
Exact Mass364.95
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cc(NCc2cnc(Cl)s2)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H8ClN3O6S2/c11-10-13-4-6(21-10)3-12-7-1-5(14(16)17)2-8(9(7)15)22(18,19)20/h1-2,4,12,15H,3H2,(H,18,19,20)
InChIKeyYXAOOLSWMVXNLB-UHFFFAOYSA-N
XLogP2.27
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
2-bromo-4-chloro-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168581614
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581210
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
CID 168580519
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzene-1,4-diol
CID 168582764
methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
CID 168579966
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
CID 168583294

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid (CID 168580618) is 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid is O=[N+]([O-])c1cc(NCc2cnc(Cl)s2)c(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid?
The InChIKey is YXAOOLSWMVXNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O6S2/c11-10-13-4-6(21-10)3-12-7-1-5(14(16)17)2-8(9(7)15)22(18,19)20/h1-2,4,12,15H,3H2,(H,18,19,20).
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid?
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid has a molecular weight of 365.78 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 168580618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).