2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole

C14H9Cl2N3S2 — CID 2731955

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole
SMILESClc1cccc(Cl)c1CSc1nnc(-c2ccncc2)s1
InChIInChI=1S/C14H9Cl2N3S2/c15-11-2-1-3-12(16)10(11)8-20-14-19-18-13(21-14)9-4-6-17-7-5-9/h1-7H,8H2
InChIKeyQDASLHQFRODNKM-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.20
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole

2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole (PubChem CID 2731955) has the molecular formula C14H9Cl2N3S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole
PubChem CID2731955
Molecular FormulaC14H9Cl2N3S2
Molecular Weight354.29 g/mol
Exact Mass352.96
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole
SMILESClc1cccc(Cl)c1CSc1nnc(-c2ccncc2)s1
InChIInChI=1S/C14H9Cl2N3S2/c15-11-2-1-3-12(16)10(11)8-20-14-19-18-13(21-14)9-4-6-17-7-5-9/h1-7H,8H2
InChIKeyQDASLHQFRODNKM-UHFFFAOYSA-N
XLogP5.20
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-4-yl}pyridine
CID 4450788
Yoda-1
CID 2746822
4-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}pyridine
CID 2731956
N-[(2-chlorophenyl)methyl]-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 122190468
N-[(4-chlorophenyl)methyl]-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 122190469
4-(5-Phenyl-1,3,4-thiadiazol-2-yl)pyridine
CID 77971
2-[(2-Chlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole
CID 71451382
N-[(2-chlorophenyl)methyl]-2-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 122190380
N-[(2-chlorophenyl)methyl]-2-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 122190387
N-[(2-chlorophenyl)methyl]-2-methyl-3-[[5-(4-pyridyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 122190476
(2,6-Dichlorophenyl)methyl methyl 3-pyridinylcarbonimidodithioate
CID 215017
2-(2,6-Dichlorophenyl)-3-(3-pyridylmethyl)thiazolidin-4-one
CID 44562988

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole (CID 2731955) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole is Clc1cccc(Cl)c1CSc1nnc(-c2ccncc2)s1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole?
The InChIKey is QDASLHQFRODNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3S2/c15-11-2-1-3-12(16)10(11)8-20-14-19-18-13(21-14)9-4-6-17-7-5-9/h1-7H,8H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole?
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole has a molecular weight of 354.29 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-thiadiazole is sourced from PubChem (CID 2731955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).