5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine

C15H9ClN4O4S — CID 50878910

IUPAC5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCOc1cc([N+](=O)[O-])c2nc(Nc3nc4cc(Cl)ccc4o3)sc2c1
InChIInChI=1S/C15H9ClN4O4S/c1-23-8-5-10(20(21)22)13-12(6-8)25-15(18-13)19-14-17-9-4-7(16)2-3-11(9)24-14/h2-6H,1H3,(H,17,18,19)
InChIKeyXTWMOHJYHZGJCT-UHFFFAOYSA-N
MW376.78 g/mol
LogP4.75
Rot. Bonds4

About 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine

5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 50878910) has the molecular formula C15H9ClN4O4S and a molecular weight of 376.78 g/mol. Its IUPAC name is 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
PubChem CID50878910
Molecular FormulaC15H9ClN4O4S
Molecular Weight376.78 g/mol
Exact Mass376.00
IUPAC Name5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCOc1cc([N+](=O)[O-])c2nc(Nc3nc4cc(Cl)ccc4o3)sc2c1
InChIInChI=1S/C15H9ClN4O4S/c1-23-8-5-10(20(21)22)13-12(6-8)25-15(18-13)19-14-17-9-4-7(16)2-3-11(9)24-14/h2-6H,1H3,(H,17,18,19)
InChIKeyXTWMOHJYHZGJCT-UHFFFAOYSA-N
XLogP4.75
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878851
5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878872
5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878814
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50878873
2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine
CID 50878957
2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine
CID 50878765
N-(6-chloro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50879330
N-(5-chloro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50879036
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878908
5-chloro-2-(3,5-dimethoxyphenyl)-1,3-benzoxazole
CID 839464
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 90486799
N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (CID 50878910) is 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is COc1cc([N+](=O)[O-])c2nc(Nc3nc4cc(Cl)ccc4o3)sc2c1.
What is the InChIKey of 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is XTWMOHJYHZGJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O4S/c1-23-8-5-10(20(21)22)13-12(6-8)25-15(18-13)19-14-17-9-4-7(16)2-3-11(9)24-14/h2-6H,1H3,(H,17,18,19).
What are the key properties of 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine has a molecular weight of 376.78 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 50878910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).