5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole

C11H8ClN5S3 — CID 67670661

IUPAC5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole
SMILESCSc1ccc(-c2nn[nH]n2)cc1Sc1ncc(Cl)s1
InChIInChI=1S/C11H8ClN5S3/c1-18-7-3-2-6(10-14-16-17-15-10)4-8(7)19-11-13-5-9(12)20-11/h2-5H,1H3,(H,14,15,16,17)
InChIKeyZAGJKGALXSOMTH-UHFFFAOYSA-N
MW341.87 g/mol
LogP3.85
Rot. Bonds4

About 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole

5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole (PubChem CID 67670661) has the molecular formula C11H8ClN5S3 and a molecular weight of 341.87 g/mol. Its IUPAC name is 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole
PubChem CID67670661
Molecular FormulaC11H8ClN5S3
Molecular Weight341.87 g/mol
Exact Mass340.96
IUPAC Name5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole
SMILESCSc1ccc(-c2nn[nH]n2)cc1Sc1ncc(Cl)s1
InChIInChI=1S/C11H8ClN5S3/c1-18-7-3-2-6(10-14-16-17-15-10)4-8(7)19-11-13-5-9(12)20-11/h2-5H,1H3,(H,14,15,16,17)
InChIKeyZAGJKGALXSOMTH-UHFFFAOYSA-N
XLogP3.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.87
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole?
The IUPAC name of 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole (CID 67670661) is 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole?
The canonical SMILES for 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole is CSc1ccc(-c2nn[nH]n2)cc1Sc1ncc(Cl)s1.
What is the InChIKey of 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole?
The InChIKey is ZAGJKGALXSOMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5S3/c1-18-7-3-2-6(10-14-16-17-15-10)4-8(7)19-11-13-5-9(12)20-11/h2-5H,1H3,(H,14,15,16,17).
What are the key properties of 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole?
5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole has a molecular weight of 341.87 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-methylsulfanyl-5-(2H-tetrazol-5-yl)phenyl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 67670661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).