2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

C20H20N4OS2 — CID 2103544

IUPAC2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nnc(SCc3nc4ccccc4s3)n2C(C)C)cc1
InChIInChI=1S/C20H20N4OS2/c1-13(2)24-19(14-8-10-15(25-3)11-9-14)22-23-20(24)26-12-18-21-16-6-4-5-7-17(16)27-18/h4-11,13H,12H2,1-3H3
InChIKeyIACQADMULBBNMB-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.44
Rot. Bonds6

About 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2103544) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID2103544
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nnc(SCc3nc4ccccc4s3)n2C(C)C)cc1
InChIInChI=1S/C20H20N4OS2/c1-13(2)24-19(14-8-10-15(25-3)11-9-14)22-23-20(24)26-12-18-21-16-6-4-5-7-17(16)27-18/h4-11,13H,12H2,1-3H3
InChIKeyIACQADMULBBNMB-UHFFFAOYSA-N
XLogP5.44
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-{[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
CID 12005916
2-{4-[(1-Benzyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 648474
2-{4-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 650775
4-({[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 1300486
4-[[4-(4-Methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2082525
N-1,3-benzothiazol-2-yl-2-{[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2196101
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide
CID 2196287
2-[[5-(3-Methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2516206
2-[[[1-(2-Methoxy-5-methylphenyl)-5-tetrazolyl]thio]methyl]-1,3-benzothiazole
CID 2608648
N-[1-(5-{[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 2977544
3-Benzothiazol-2-yl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3156101
N-(2-{[2-(butylamino)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-({4-methyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 5058045

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 2103544) is 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is COc1ccc(-c2nnc(SCc3nc4ccccc4s3)n2C(C)C)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is IACQADMULBBNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-13(2)24-19(14-8-10-15(25-3)11-9-14)22-23-20(24)26-12-18-21-16-6-4-5-7-17(16)27-18/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 396.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2103544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).