(E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine

C18H13ClN4S3 — CID 11475563

IUPAC(E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine
SMILESC/C(=N\c1nnc(CSc2nc3ccccc3s2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN4S3/c1-11(12-6-8-13(19)9-7-12)20-17-23-22-16(26-17)10-24-18-21-14-4-2-3-5-15(14)25-18/h2-9H,10H2,1H3/b20-11+
InChIKeyJVSNVKBRVNRFFK-RGVLZGJSSA-N
MW416.98 g/mol
LogP6.23
Rot. Bonds5

About (E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine

(E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine (PubChem CID 11475563) has the molecular formula C18H13ClN4S3 and a molecular weight of 416.98 g/mol. Its IUPAC name is (E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine.

Molecular Properties

Compound Name(E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine
PubChem CID11475563
Molecular FormulaC18H13ClN4S3
Molecular Weight416.98 g/mol
Exact Mass416.00
IUPAC Name(E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine
SMILESC/C(=N\c1nnc(CSc2nc3ccccc3s2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN4S3/c1-11(12-6-8-13(19)9-7-12)20-17-23-22-16(26-17)10-24-18-21-14-4-2-3-5-15(14)25-18/h2-9H,10H2,1H3/b20-11+
InChIKeyJVSNVKBRVNRFFK-RGVLZGJSSA-N
XLogP6.23
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.98
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine?
The IUPAC name of (E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine (CID 11475563) is (E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine.
What is the SMILES notation for (E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine?
The canonical SMILES for (E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine is C/C(=N\c1nnc(CSc2nc3ccccc3s2)s1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine?
The InChIKey is JVSNVKBRVNRFFK-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H13ClN4S3/c1-11(12-6-8-13(19)9-7-12)20-17-23-22-16(26-17)10-24-18-21-14-4-2-3-5-15(14)25-18/h2-9H,10H2,1H3/b20-11+.
What are the key properties of (E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine?
(E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine has a molecular weight of 416.98 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine is sourced from PubChem (CID 11475563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).