2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole

C12H9ClN2O2S3 — CID 167769670

IUPAC2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(S(=O)(=O)Cc3csc(Cl)n3)nc2c1
InChIInChI=1S/C12H9ClN2O2S3/c1-7-2-3-10-9(4-7)15-12(19-10)20(16,17)6-8-5-18-11(13)14-8/h2-5H,6H2,1H3
InChIKeyAIQKAXSBJKIKPZ-UHFFFAOYSA-N
MW344.87 g/mol
LogP3.69
Rot. Bonds3

About 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole

2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole (PubChem CID 167769670) has the molecular formula C12H9ClN2O2S3 and a molecular weight of 344.87 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole
PubChem CID167769670
Molecular FormulaC12H9ClN2O2S3
Molecular Weight344.87 g/mol
Exact Mass343.95
IUPAC Name2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(S(=O)(=O)Cc3csc(Cl)n3)nc2c1
InChIInChI=1S/C12H9ClN2O2S3/c1-7-2-3-10-9(4-7)15-12(19-10)20(16,17)6-8-5-18-11(13)14-8/h2-5H,6H2,1H3
InChIKeyAIQKAXSBJKIKPZ-UHFFFAOYSA-N
XLogP3.69
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole (CID 167769670) is 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole is Cc1ccc2sc(S(=O)(=O)Cc3csc(Cl)n3)nc2c1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole?
The InChIKey is AIQKAXSBJKIKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S3/c1-7-2-3-10-9(4-7)15-12(19-10)20(16,17)6-8-5-18-11(13)14-8/h2-5H,6H2,1H3.
What are the key properties of 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole?
2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole has a molecular weight of 344.87 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-4-yl)methylsulfonyl]-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 167769670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).