(E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine

C24H19ClN4S — CID 139236958

IUPAC(E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine
SMILESClc1ccc(-n2nc(-c3ccccc3)s/c2=N/N=C2\CCCc3ccccc32)cc1
InChIInChI=1S/C24H19ClN4S/c25-19-13-15-20(16-14-19)29-24(30-23(28-29)18-8-2-1-3-9-18)27-26-22-12-6-10-17-7-4-5-11-21(17)22/h1-5,7-9,11,13-16H,6,10,12H2/b26-22+,27-24+
InChIKeyKMHNXEOQDDNABI-QNBBONDRSA-N
MW430.96 g/mol
LogP5.90
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine

(E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine (PubChem CID 139236958) has the molecular formula C24H19ClN4S and a molecular weight of 430.96 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine
PubChem CID139236958
Molecular FormulaC24H19ClN4S
Molecular Weight430.96 g/mol
Exact Mass430.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine
SMILESClc1ccc(-n2nc(-c3ccccc3)s/c2=N/N=C2\CCCc3ccccc32)cc1
InChIInChI=1S/C24H19ClN4S/c25-19-13-15-20(16-14-19)29-24(30-23(28-29)18-8-2-1-3-9-18)27-26-22-12-6-10-17-7-4-5-11-21(17)22/h1-5,7-9,11,13-16H,6,10,12H2/b26-22+,27-24+
InChIKeyKMHNXEOQDDNABI-QNBBONDRSA-N
XLogP5.90
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine (CID 139236958) is (E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine is Clc1ccc(-n2nc(-c3ccccc3)s/c2=N/N=C2\CCCc3ccccc32)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is KMHNXEOQDDNABI-QNBBONDRSA-N. The full InChI is InChI=1S/C24H19ClN4S/c25-19-13-15-20(16-14-19)29-24(30-23(28-29)18-8-2-1-3-9-18)27-26-22-12-6-10-17-7-4-5-11-21(17)22/h1-5,7-9,11,13-16H,6,10,12H2/b26-22+,27-24+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine?
(E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 430.96 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-5-phenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 139236958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).