(E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine

C22H15N5O2S — CID 10811674

IUPAC(E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/c1nnc(Cn2c3ccccc3c3ccccc32)s1
InChIInChI=1S/C22H15N5O2S/c28-27(29)18-10-4-1-7-15(18)13-23-22-25-24-21(30-22)14-26-19-11-5-2-8-16(19)17-9-3-6-12-20(17)26/h1-13H,14H2/b23-13+
InChIKeyKGSNIHZXBBKDNX-YDZHTSKRSA-N
MW413.46 g/mol
LogP5.35
Rot. Bonds5

About (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine

(E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine (PubChem CID 10811674) has the molecular formula C22H15N5O2S and a molecular weight of 413.46 g/mol. Its IUPAC name is (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine
PubChem CID10811674
Molecular FormulaC22H15N5O2S
Molecular Weight413.46 g/mol
Exact Mass413.09
IUPAC Name(E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/c1nnc(Cn2c3ccccc3c3ccccc32)s1
InChIInChI=1S/C22H15N5O2S/c28-27(29)18-10-4-1-7-15(18)13-23-22-25-24-21(30-22)14-26-19-11-5-2-8-16(19)17-9-3-6-12-20(17)26/h1-13H,14H2/b23-13+
InChIKeyKGSNIHZXBBKDNX-YDZHTSKRSA-N
XLogP5.35
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.35
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 (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine (CID 10811674) is (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine is O=[N+]([O-])c1ccccc1/C=N/c1nnc(Cn2c3ccccc3c3ccccc32)s1.
What is the InChIKey of (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine?
The InChIKey is KGSNIHZXBBKDNX-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H15N5O2S/c28-27(29)18-10-4-1-7-15(18)13-23-22-25-24-21(30-22)14-26-19-11-5-2-8-16(19)17-9-3-6-12-20(17)26/h1-13H,14H2/b23-13+.
What are the key properties of (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine?
(E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine has a molecular weight of 413.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine is sourced from PubChem (CID 10811674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).