2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole

C11H10N4OS2 — CID 56826221

IUPAC2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole
SMILESCS(=O)c1nncn1Cc1nc2ccccc2s1
InChIInChI=1S/C11H10N4OS2/c1-18(16)11-14-12-7-15(11)6-10-13-8-4-2-3-5-9(8)17-10/h2-5,7H,6H2,1H3
InChIKeyYUNXKQCJBFTUNQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.67
Rot. Bonds3

About 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole

2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole (PubChem CID 56826221) has the molecular formula C11H10N4OS2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole
PubChem CID56826221
Molecular FormulaC11H10N4OS2
Molecular Weight278.36 g/mol
Exact Mass278.03
IUPAC Name2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole
SMILESCS(=O)c1nncn1Cc1nc2ccccc2s1
InChIInChI=1S/C11H10N4OS2/c1-18(16)11-14-12-7-15(11)6-10-13-8-4-2-3-5-9(8)17-10/h2-5,7H,6H2,1H3
InChIKeyYUNXKQCJBFTUNQ-UHFFFAOYSA-N
XLogP1.67
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
1-(1,3-benzothiazol-2-ylmethyl)-5-bromopyrrole-3-carboxylic acid
CID 104631356
3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685839
2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)-1,3-benzothiazole
CID 29257184
1-(1,3-benzothiazol-2-ylmethyl)-N,N-diethyl-6-oxopyridine-3-sulfonamide
CID 27277189
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
1-(1,3-benzothiazol-2-ylmethyl)-5,5-dimethylimidazolidine-2,4-dione
CID 104632098
2-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,3-benzothiazole
CID 1150121
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
2-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-benzothiazole
CID 47770852
2-ethyl-1,3-benzothiazole
CID 123878265
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole (CID 56826221) is 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole is CS(=O)c1nncn1Cc1nc2ccccc2s1.
What is the InChIKey of 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole?
The InChIKey is YUNXKQCJBFTUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS2/c1-18(16)11-14-12-7-15(11)6-10-13-8-4-2-3-5-9(8)17-10/h2-5,7H,6H2,1H3.
What are the key properties of 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole?
2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole has a molecular weight of 278.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 56826221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).