2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole

C14H8Cl4N4S3 — CID 55985310

IUPAC2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESClc1cc(CSc2nnc(SCc3cc(Cl)nc(Cl)c3)s2)cc(Cl)n1
InChIInChI=1S/C14H8Cl4N4S3/c15-9-1-7(2-10(16)19-9)5-23-13-21-22-14(25-13)24-6-8-3-11(17)20-12(18)4-8/h1-4H,5-6H2
InChIKeyICILUMHWTHSDKV-UHFFFAOYSA-N
MW470.26 g/mol
LogP6.53
Rot. Bonds6

About 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole

2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 55985310) has the molecular formula C14H8Cl4N4S3 and a molecular weight of 470.26 g/mol. Its IUPAC name is 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID55985310
Molecular FormulaC14H8Cl4N4S3
Molecular Weight470.26 g/mol
Exact Mass467.87
IUPAC Name2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESClc1cc(CSc2nnc(SCc3cc(Cl)nc(Cl)c3)s2)cc(Cl)n1
InChIInChI=1S/C14H8Cl4N4S3/c15-9-1-7(2-10(16)19-9)5-23-13-21-22-14(25-13)24-6-8-3-11(17)20-12(18)4-8/h1-4H,5-6H2
InChIKeyICILUMHWTHSDKV-UHFFFAOYSA-N
XLogP6.53
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.26
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 79037541
5-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 27789001
2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
CID 853221
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
2-[(5-chloropyrazin-2-yl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 103055112
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9418035
5-(furan-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 83172117
2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 175031575
2-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 1273457
5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 18122568
2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 70643926

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole (CID 55985310) is 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole is Clc1cc(CSc2nnc(SCc3cc(Cl)nc(Cl)c3)s2)cc(Cl)n1.
What is the InChIKey of 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is ICILUMHWTHSDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4N4S3/c15-9-1-7(2-10(16)19-9)5-23-13-21-22-14(25-13)24-6-8-3-11(17)20-12(18)4-8/h1-4H,5-6H2.
What are the key properties of 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole?
2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 470.26 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(2,6-dichloro-4-pyridinyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 55985310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).