5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine

C19H16ClN3S — CID 118728810

IUPAC5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESClC1=C(c2nnc(Nc3ccccc3)s2)CCCc2ccccc21
InChIInChI=1S/C19H16ClN3S/c20-17-15-11-5-4-7-13(15)8-6-12-16(17)18-22-23-19(24-18)21-14-9-2-1-3-10-14/h1-5,7,9-11H,6,8,12H2,(H,21,23)
InChIKeyJGHWJBCYXJNKQP-UHFFFAOYSA-N
MW353.88 g/mol
LogP5.73
Rot. Bonds3

About 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine

5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 118728810) has the molecular formula C19H16ClN3S and a molecular weight of 353.88 g/mol. Its IUPAC name is 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID118728810
Molecular FormulaC19H16ClN3S
Molecular Weight353.88 g/mol
Exact Mass353.08
IUPAC Name5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESClC1=C(c2nnc(Nc3ccccc3)s2)CCCc2ccccc21
InChIInChI=1S/C19H16ClN3S/c20-17-15-11-5-4-7-13(15)8-6-12-16(17)18-22-23-19(24-18)21-14-9-2-1-3-10-14/h1-5,7,9-11H,6,8,12H2,(H,21,23)
InChIKeyJGHWJBCYXJNKQP-UHFFFAOYSA-N
XLogP5.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.88
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine (CID 118728810) is 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine is ClC1=C(c2nnc(Nc3ccccc3)s2)CCCc2ccccc21.
What is the InChIKey of 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is JGHWJBCYXJNKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3S/c20-17-15-11-5-4-7-13(15)8-6-12-16(17)18-22-23-19(24-18)21-14-9-2-1-3-10-14/h1-5,7,9-11H,6,8,12H2,(H,21,23).
What are the key properties of 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 353.88 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 118728810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).