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

C21H20ClN3S — CID 118728802

IUPAC5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCc1cc2c(cc1C)C(Cl)=C(c1nnc(Nc3ccccc3)s1)CCC2
InChIInChI=1S/C21H20ClN3S/c1-13-11-15-7-6-10-17(19(22)18(15)12-14(13)2)20-24-25-21(26-20)23-16-8-4-3-5-9-16/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,23,25)
InChIKeyCKZFSIKHISDCBJ-UHFFFAOYSA-N
MW381.93 g/mol
LogP6.34
Rot. Bonds3

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

5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 118728802) has the molecular formula C21H20ClN3S and a molecular weight of 381.93 g/mol. Its IUPAC name is 5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID118728802
Molecular FormulaC21H20ClN3S
Molecular Weight381.93 g/mol
Exact Mass381.11
IUPAC Name5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESCc1cc2c(cc1C)C(Cl)=C(c1nnc(Nc3ccccc3)s1)CCC2
InChIInChI=1S/C21H20ClN3S/c1-13-11-15-7-6-10-17(19(22)18(15)12-14(13)2)20-24-25-21(26-20)23-16-8-4-3-5-9-16/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,23,25)
InChIKeyCKZFSIKHISDCBJ-UHFFFAOYSA-N
XLogP6.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.93
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine (CID 118728802) is 5-(5-chloro-2,3-dimethyl-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-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine is Cc1cc2c(cc1C)C(Cl)=C(c1nnc(Nc3ccccc3)s1)CCC2.
What is the InChIKey of 5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is CKZFSIKHISDCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3S/c1-13-11-15-7-6-10-17(19(22)18(15)12-14(13)2)20-24-25-21(26-20)23-16-8-4-3-5-9-16/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,23,25).
What are the key properties of 5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine?
5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 381.93 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 118728802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).