2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

C13H10ClN3S4 — CID 2744015

IUPAC2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2nc(-c3ccc(Cl)cc3)cs2)s1
InChIInChI=1S/C13H10ClN3S4/c1-18-12-16-17-13(21-12)20-7-11-15-10(6-19-11)8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
InChIKeyVUFXKIIHJWRJFT-UHFFFAOYSA-N
MW371.97 g/mol
LogP5.33
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 2744015) has the molecular formula C13H10ClN3S4 and a molecular weight of 371.97 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID2744015
Molecular FormulaC13H10ClN3S4
Molecular Weight371.97 g/mol
Exact Mass370.94
IUPAC Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2nc(-c3ccc(Cl)cc3)cs2)s1
InChIInChI=1S/C13H10ClN3S4/c1-18-12-16-17-13(21-12)20-7-11-15-10(6-19-11)8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
InChIKeyVUFXKIIHJWRJFT-UHFFFAOYSA-N
XLogP5.33
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.97
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 2744015) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(SCc2nc(-c3ccc(Cl)cc3)cs2)s1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is VUFXKIIHJWRJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3S4/c1-18-12-16-17-13(21-12)20-7-11-15-10(6-19-11)8-2-4-9(14)5-3-8/h2-6H,7H2,1H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 371.97 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 2744015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).