N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine

C16H13Cl2N3O2S — CID 127031271

IUPACN-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(OC)cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c1
InChIInChI=1S/C16H13Cl2N3O2S/c1-22-11-5-9(6-12(8-11)23-2)15-20-21-16(24-15)19-10-3-4-13(17)14(18)7-10/h3-8H,1-2H3,(H,19,21)
InChIKeySTDTULOSTZTDDC-UHFFFAOYSA-N
MW382.27 g/mol
LogP5.27
Rot. Bonds5

About N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine

N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 127031271) has the molecular formula C16H13Cl2N3O2S and a molecular weight of 382.27 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID127031271
Molecular FormulaC16H13Cl2N3O2S
Molecular Weight382.27 g/mol
Exact Mass381.01
IUPAC NameN-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(OC)cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c1
InChIInChI=1S/C16H13Cl2N3O2S/c1-22-11-5-9(6-12(8-11)23-2)15-20-21-16(24-15)19-10-3-4-13(17)14(18)7-10/h3-8H,1-2H3,(H,19,21)
InChIKeySTDTULOSTZTDDC-UHFFFAOYSA-N
XLogP5.27
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.27
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 127031271) is N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1cc(OC)cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is STDTULOSTZTDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2S/c1-22-11-5-9(6-12(8-11)23-2)15-20-21-16(24-15)19-10-3-4-13(17)14(18)7-10/h3-8H,1-2H3,(H,19,21).
What are the key properties of N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine?
N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 382.27 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-5-(3,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 127031271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).