(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine

C17H12N4O3S — CID 58936771

IUPAC(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine
SMILESCN1/C(=C\C=Nc2nc3ccc([N+](=O)[O-])cc3s2)Oc2ccccc21
InChIInChI=1S/C17H12N4O3S/c1-20-13-4-2-3-5-14(13)24-16(20)8-9-18-17-19-12-7-6-11(21(22)23)10-15(12)25-17/h2-10H,1H3/b16-8+,18-9?
InChIKeyKIALDPAGMVLBON-NSWHJFITSA-N
MW352.38 g/mol
LogP4.28
Rot. Bonds3

About (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine

(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine (PubChem CID 58936771) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine.

Molecular Properties

Compound Name(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine
PubChem CID58936771
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine
SMILESCN1/C(=C\C=Nc2nc3ccc([N+](=O)[O-])cc3s2)Oc2ccccc21
InChIInChI=1S/C17H12N4O3S/c1-20-13-4-2-3-5-14(13)24-16(20)8-9-18-17-19-12-7-6-11(21(22)23)10-15(12)25-17/h2-10H,1H3/b16-8+,18-9?
InChIKeyKIALDPAGMVLBON-NSWHJFITSA-N
XLogP4.28
TPSA80.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine?
The IUPAC name of (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine (CID 58936771) is (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine.
What is the SMILES notation for (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine?
The canonical SMILES for (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine is CN1/C(=C\C=Nc2nc3ccc([N+](=O)[O-])cc3s2)Oc2ccccc21.
What is the InChIKey of (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine?
The InChIKey is KIALDPAGMVLBON-NSWHJFITSA-N. The full InChI is InChI=1S/C17H12N4O3S/c1-20-13-4-2-3-5-14(13)24-16(20)8-9-18-17-19-12-7-6-11(21(22)23)10-15(12)25-17/h2-10H,1H3/b16-8+,18-9?.
What are the key properties of (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine?
(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine has a molecular weight of 352.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine is sourced from PubChem (CID 58936771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).