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

C16H12N4O4S — CID 50878814

IUPAC5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCOc1ccc2oc(Nc3nc4c(C)cc([N+](=O)[O-])cc4s3)nc2c1
InChIInChI=1S/C16H12N4O4S/c1-8-5-9(20(21)22)6-13-14(8)18-16(25-13)19-15-17-11-7-10(23-2)3-4-12(11)24-15/h3-7H,1-2H3,(H,17,18,19)
InChIKeyCFBSXOLSUIDLLF-UHFFFAOYSA-N
MW356.36 g/mol
LogP4.41
Rot. Bonds4

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

5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 50878814) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
PubChem CID50878814
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
SMILESCOc1ccc2oc(Nc3nc4c(C)cc([N+](=O)[O-])cc4s3)nc2c1
InChIInChI=1S/C16H12N4O4S/c1-8-5-9(20(21)22)6-13-14(8)18-16(25-13)19-15-17-11-7-10(23-2)3-4-12(11)24-15/h3-7H,1-2H3,(H,17,18,19)
InChIKeyCFBSXOLSUIDLLF-UHFFFAOYSA-N
XLogP4.41
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.41
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

5-methoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878872
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878908
2-N-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-1,3-benzothiazole-2,6-diamine
CID 50878765
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50878873
5-chloro-N-(6-methoxy-4-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878910
2-bromo-4-methyl-6-nitro-1,3-benzothiazole
CID 167154176
2-N-(5-chloro-1,3-benzoxazol-2-yl)-4-methoxy-1,3-benzothiazole-2,6-diamine
CID 50878851
7-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878878
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
azane;2,4-dimethyl-6-nitro-1,3-benzothiazole
CID 154945938
2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine
CID 50878957
5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
CID 139785820

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine (CID 50878814) is 5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is COc1ccc2oc(Nc3nc4c(C)cc([N+](=O)[O-])cc4s3)nc2c1.
What is the InChIKey of 5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is CFBSXOLSUIDLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-8-5-9(20(21)22)6-13-14(8)18-16(25-13)19-15-17-11-7-10(23-2)3-4-12(11)24-15/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine?
5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine has a molecular weight of 356.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 50878814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).