N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine

C20H15N5O3S — CID 16727625

IUPACN-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(-c3ccc(/N=C/c4ccc([N+](=O)[O-])o4)cc3)s2)cc1
InChIInChI=1S/C20H15N5O3S/c1-13-2-6-16(7-3-13)22-20-24-23-19(29-20)14-4-8-15(9-5-14)21-12-17-10-11-18(28-17)25(26)27/h2-12H,1H3,(H,22,24)/b21-12+
InChIKeyXYYREUJUEJSVJP-CIAFOILYSA-N
MW405.44 g/mol
LogP5.51
Rot. Bonds6

About N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine

N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 16727625) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID16727625
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC NameN-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(-c3ccc(/N=C/c4ccc([N+](=O)[O-])o4)cc3)s2)cc1
InChIInChI=1S/C20H15N5O3S/c1-13-2-6-16(7-3-13)22-20-24-23-19(29-20)14-4-8-15(9-5-14)21-12-17-10-11-18(28-17)25(26)27/h2-12H,1H3,(H,22,24)/b21-12+
InChIKeyXYYREUJUEJSVJP-CIAFOILYSA-N
XLogP5.51
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine (CID 16727625) is N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(-c3ccc(/N=C/c4ccc([N+](=O)[O-])o4)cc3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is XYYREUJUEJSVJP-CIAFOILYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-13-2-6-16(7-3-13)22-20-24-23-19(29-20)14-4-8-15(9-5-14)21-12-17-10-11-18(28-17)25(26)27/h2-12H,1H3,(H,22,24)/b21-12+.
What are the key properties of N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine?
N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 405.44 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[4-[(5-nitrofuran-2-yl)methylideneamino]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16727625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).