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

C15H11Cl2N3OS — CID 127031835

IUPACN-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C15H11Cl2N3OS/c1-21-11-5-2-9(3-6-11)14-19-20-15(22-14)18-10-4-7-12(16)13(17)8-10/h2-8H,1H3,(H,18,20)
InChIKeyBBOVOXQEMVYCHF-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.26
Rot. Bonds4

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

N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 127031835) has the molecular formula C15H11Cl2N3OS and a molecular weight of 352.25 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID127031835
Molecular FormulaC15H11Cl2N3OS
Molecular Weight352.25 g/mol
Exact Mass351.00
IUPAC NameN-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C15H11Cl2N3OS/c1-21-11-5-2-9(3-6-11)14-19-20-15(22-14)18-10-4-7-12(16)13(17)8-10/h2-8H,1H3,(H,18,20)
InChIKeyBBOVOXQEMVYCHF-UHFFFAOYSA-N
XLogP5.26
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 127031835) is N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is BBOVOXQEMVYCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3OS/c1-21-11-5-2-9(3-6-11)14-19-20-15(22-14)18-10-4-7-12(16)13(17)8-10/h2-8H,1H3,(H,18,20).
What are the key properties of N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 352.25 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 127031835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).