(E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine

C19H13N7S2 — CID 135909645

IUPAC(E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine
SMILESC(=N/c1nnc(C/N=c2\nnc3c([nH]c4ccccc43)s2)s1)\c1ccccc1
InChIInChI=1S/C19H13N7S2/c1-2-6-12(7-3-1)10-20-18-25-23-15(27-18)11-21-19-26-24-16-13-8-4-5-9-14(13)22-17(16)28-19/h1-10,22H,11H2/b20-10+,21-19+
InChIKeyAIYWXCHCJYJFCW-HBASTNHKSA-N
MW403.50 g/mol
LogP3.88
Rot. Bonds4

About (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine

(E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine (PubChem CID 135909645) has the molecular formula C19H13N7S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine.

Molecular Properties

Compound Name(E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine
PubChem CID135909645
Molecular FormulaC19H13N7S2
Molecular Weight403.50 g/mol
Exact Mass403.07
IUPAC Name(E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine
SMILESC(=N/c1nnc(C/N=c2\nnc3c([nH]c4ccccc43)s2)s1)\c1ccccc1
InChIInChI=1S/C19H13N7S2/c1-2-6-12(7-3-1)10-20-18-25-23-15(27-18)11-21-19-26-24-16-13-8-4-5-9-14(13)22-17(16)28-19/h1-10,22H,11H2/b20-10+,21-19+
InChIKeyAIYWXCHCJYJFCW-HBASTNHKSA-N
XLogP3.88
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine?
The IUPAC name of (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine (CID 135909645) is (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine.
What is the SMILES notation for (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine?
The canonical SMILES for (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine is C(=N/c1nnc(C/N=c2\nnc3c([nH]c4ccccc43)s2)s1)\c1ccccc1.
What is the InChIKey of (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine?
The InChIKey is AIYWXCHCJYJFCW-HBASTNHKSA-N. The full InChI is InChI=1S/C19H13N7S2/c1-2-6-12(7-3-1)10-20-18-25-23-15(27-18)11-21-19-26-24-16-13-8-4-5-9-14(13)22-17(16)28-19/h1-10,22H,11H2/b20-10+,21-19+.
What are the key properties of (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine?
(E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine has a molecular weight of 403.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-[(E)-benzylideneamino]-1,3,4-thiadiazol-2-yl]methyl]-5H-[1,3,4]thiadiazino[6,5-b]indol-3-imine is sourced from PubChem (CID 135909645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).