2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole

C13H11ClN4S2 — CID 176576564

IUPAC2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(-n2ccnc2)ccc1CSc1nnc(Cl)s1
InChIInChI=1S/C13H11ClN4S2/c1-9-6-11(18-5-4-15-8-18)3-2-10(9)7-19-13-17-16-12(14)20-13/h2-6,8H,7H2,1H3
InChIKeyHAHCDTRPKRAGDJ-UHFFFAOYSA-N
MW322.85 g/mol
LogP3.98
Rot. Bonds4

About 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole

2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 176576564) has the molecular formula C13H11ClN4S2 and a molecular weight of 322.85 g/mol. Its IUPAC name is 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID176576564
Molecular FormulaC13H11ClN4S2
Molecular Weight322.85 g/mol
Exact Mass322.01
IUPAC Name2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(-n2ccnc2)ccc1CSc1nnc(Cl)s1
InChIInChI=1S/C13H11ClN4S2/c1-9-6-11(18-5-4-15-8-18)3-2-10(9)7-19-13-17-16-12(14)20-13/h2-6,8H,7H2,1H3
InChIKeyHAHCDTRPKRAGDJ-UHFFFAOYSA-N
XLogP3.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.85
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 176576564) is 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole is Cc1cc(-n2ccnc2)ccc1CSc1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is HAHCDTRPKRAGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S2/c1-9-6-11(18-5-4-15-8-18)3-2-10(9)7-19-13-17-16-12(14)20-13/h2-6,8H,7H2,1H3.
What are the key properties of 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 322.85 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 176576564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).