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

C16H12N4O5S — CID 50878872

IUPAC5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCOc1ccc2oc(Nc3nc4c(OC)cc([N+](=O)[O-])cc4s3)nc2c1
InChIInChI=1S/C16H12N4O5S/c1-23-9-3-4-11-10(7-9)17-15(25-11)19-16-18-14-12(24-2)5-8(20(21)22)6-13(14)26-16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyDIEPHIQEGINQDB-UHFFFAOYSA-N
MW372.36 g/mol
LogP4.11
Rot. Bonds5

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

5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 50878872) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is 5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
PubChem CID50878872
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC Name5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCOc1ccc2oc(Nc3nc4c(OC)cc([N+](=O)[O-])cc4s3)nc2c1
InChIInChI=1S/C16H12N4O5S/c1-23-9-3-4-11-10(7-9)17-15(25-11)19-16-18-14-12(24-2)5-8(20(21)22)6-13(14)26-16/h3-7H,1-2H3,(H,17,18,19)
InChIKeyDIEPHIQEGINQDB-UHFFFAOYSA-N
XLogP4.11
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50878873
5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878814
5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878910
2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine
CID 50878765
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878908
2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878851
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177151
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 17177224
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254504

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (CID 50878872) is 5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is COc1ccc2oc(Nc3nc4c(OC)cc([N+](=O)[O-])cc4s3)nc2c1.
What is the InChIKey of 5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is DIEPHIQEGINQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S/c1-23-9-3-4-11-10(7-9)17-15(25-11)19-16-18-14-12(24-2)5-8(20(21)22)6-13(14)26-16/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine has a molecular weight of 372.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 50878872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).