N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C18H13N5O6S — CID 23993974

IUPACN-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H13N5O6S/c1-19-18-21(15(9-30-18)11-2-4-13(5-3-11)22(24)25)20-8-12-6-16-17(29-10-28-16)7-14(12)23(26)27/h2-9H,10H2,1H3/b19-18-,20-8?
InChIKeyXXXDDOCPFATMPY-RIIQAVGBSA-N
MW427.40 g/mol
LogP3.17
Rot. Bonds5

About N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine

N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23993974) has the molecular formula C18H13N5O6S and a molecular weight of 427.40 g/mol. Its IUPAC name is N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23993974
Molecular FormulaC18H13N5O6S
Molecular Weight427.40 g/mol
Exact Mass427.06
IUPAC NameN-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H13N5O6S/c1-19-18-21(15(9-30-18)11-2-4-13(5-3-11)22(24)25)20-8-12-6-16-17(29-10-28-16)7-14(12)23(26)27/h2-9H,10H2,1H3/b19-18-,20-8?
InChIKeyXXXDDOCPFATMPY-RIIQAVGBSA-N
XLogP3.17
TPSA134.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23993974) is N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is XXXDDOCPFATMPY-RIIQAVGBSA-N. The full InChI is InChI=1S/C18H13N5O6S/c1-19-18-21(15(9-30-18)11-2-4-13(5-3-11)22(24)25)20-8-12-6-16-17(29-10-28-16)7-14(12)23(26)27/h2-9H,10H2,1H3/b19-18-,20-8?.
What are the key properties of N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 427.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23993974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).