2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C19H17N3O4S2 — CID 2997828

IUPAC2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(CSc3nc4ccccc4s3)o2)cc(OC)c1OC
InChIInChI=1S/C19H17N3O4S2/c1-23-13-8-11(9-14(24-2)17(13)25-3)18-22-21-16(26-18)10-27-19-20-12-6-4-5-7-15(12)28-19/h4-9H,10H2,1-3H3
InChIKeyZLCSGICJWKGNJV-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.66
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 2997828) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID2997828
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(CSc3nc4ccccc4s3)o2)cc(OC)c1OC
InChIInChI=1S/C19H17N3O4S2/c1-23-13-8-11(9-14(24-2)17(13)25-3)18-22-21-16(26-18)10-27-19-20-12-6-4-5-7-15(12)28-19/h4-9H,10H2,1-3H3
InChIKeyZLCSGICJWKGNJV-UHFFFAOYSA-N
XLogP4.66
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(3,4,5-Trimethoxybenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 8751879
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 979779
2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2572682
N-((5-((2-(benzo[d]thiazol-2-ylamino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-3,4,5-trimethoxybenzamide
CID 4319286
5-(1,3-Benzothiazol-2-ylsulfanyl)-2-(2-fluorophenyl)-4-(2,3,4-trimethoxyphenyl)-1,3-oxazole
CID 44244736
5-(1,3-Benzothiazol-2-ylsulfanyl)-2-phenyl-4-(2,3,4-trimethoxyphenyl)-1,3-oxazole
CID 44244907
5-(1,3-Benzothiazol-2-ylsulfanyl)-2-[4-(trifluoromethyl)phenyl]-4-(2,3,4-trimethoxyphenyl)-1,3-oxazole
CID 44245075
2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 2541542
N-[2-(Benzylsulfanyl)-1,3-benzothiazol-6-YL]-3,4,5-trimethoxybenzamide
CID 16015477
3,4,5-Trimethoxy-N-(2-{[(4-methylphenyl)methyl]sulfanyl}-1,3-benzothiazol-6-YL)benzamide
CID 16015515
4-[5-[4-(1,3-Benzothiazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,2-diol
CID 156009638
1,3-Benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone
CID 22887469

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 2997828) is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(CSc3nc4ccccc4s3)o2)cc(OC)c1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is ZLCSGICJWKGNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-23-13-8-11(9-14(24-2)17(13)25-3)18-22-21-16(26-18)10-27-19-20-12-6-4-5-7-15(12)28-19/h4-9H,10H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 415.50 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2997828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).