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

C7H7N3S3 — CID 2394046

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nc(CSc2nncs2)cs1
InChIInChI=1S/C7H7N3S3/c1-5-9-6(2-11-5)3-12-7-10-8-4-13-7/h2,4H,3H2,1H3
InChIKeyZTIGZGUMUXXDCQ-UHFFFAOYSA-N
MW229.35 g/mol
LogP2.60
Rot. Bonds3

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

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 2394046) has the molecular formula C7H7N3S3 and a molecular weight of 229.35 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID2394046
Molecular FormulaC7H7N3S3
Molecular Weight229.35 g/mol
Exact Mass228.98
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nc(CSc2nncs2)cs1
InChIInChI=1S/C7H7N3S3/c1-5-9-6(2-11-5)3-12-7-10-8-4-13-7/h2,4H,3H2,1H3
InChIKeyZTIGZGUMUXXDCQ-UHFFFAOYSA-N
XLogP2.60
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole (CID 2394046) is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole is Cc1nc(CSc2nncs2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is ZTIGZGUMUXXDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S3/c1-5-9-6(2-11-5)3-12-7-10-8-4-13-7/h2,4H,3H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 229.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 2394046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).