6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole

C13H14N4O2S3 — CID 18709220

IUPAC6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole
SMILESCCCc1ncn(Sc2nc3ccc(S(C)(=O)=O)cc3s2)n1
InChIInChI=1S/C13H14N4O2S3/c1-3-4-12-14-8-17(16-12)21-13-15-10-6-5-9(22(2,18)19)7-11(10)20-13/h5-8H,3-4H2,1-2H3
InChIKeyDOCNVXMIYZTJLY-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.80
Rot. Bonds5

About 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole

6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole (PubChem CID 18709220) has the molecular formula C13H14N4O2S3 and a molecular weight of 354.48 g/mol. Its IUPAC name is 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole
PubChem CID18709220
Molecular FormulaC13H14N4O2S3
Molecular Weight354.48 g/mol
Exact Mass354.03
IUPAC Name6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole
SMILESCCCc1ncn(Sc2nc3ccc(S(C)(=O)=O)cc3s2)n1
InChIInChI=1S/C13H14N4O2S3/c1-3-4-12-14-8-17(16-12)21-13-15-10-6-5-9(22(2,18)19)7-11(10)20-13/h5-8H,3-4H2,1-2H3
InChIKeyDOCNVXMIYZTJLY-UHFFFAOYSA-N
XLogP2.80
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-Benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine
CID 2603763
2-[(4-Methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2142239
2-[(4-Phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2572847
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2586350
2-[(4-Methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
CID 8106363
2-methyl-6-[5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl]-1,3-benzothiazole
CID 72917322
2-(1H-1,2,4-Triazol-1-yl)benzo[d]thiazole
CID 904073
(3R)-3-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]thiane 1,1-dioxide
CID 97444927
2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 126799848
5-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]sulfonyl-1,3-benzothiazole
CID 132364811
6-[[5-[(1Z)-3-(3-fluorophenyl)buta-1,3-dienyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-benzothiazole
CID 143662914
(Benzothiazol-2-yl)-amino (1,2,4-triazol-2-yl)-amin
CID 129825044

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole (CID 18709220) is 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole is CCCc1ncn(Sc2nc3ccc(S(C)(=O)=O)cc3s2)n1.
What is the InChIKey of 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole?
The InChIKey is DOCNVXMIYZTJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S3/c1-3-4-12-14-8-17(16-12)21-13-15-10-6-5-9(22(2,18)19)7-11(10)20-13/h5-8H,3-4H2,1-2H3.
What are the key properties of 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole?
6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole has a molecular weight of 354.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-2-[(3-propyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 18709220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).