N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H17N5O2S2 — CID 2196287

IUPACN-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1
InChIInChI=1S/C19H17N5O2S2/c1-24-17(12-7-9-13(26-2)10-8-12)22-23-19(24)27-11-16(25)21-18-20-14-5-3-4-6-15(14)28-18/h3-10H,11H2,1-2H3,(H,20,21,25)
InChIKeyPYSKJATUHYOBIU-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.83
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2196287) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2196287
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1
InChIInChI=1S/C19H17N5O2S2/c1-24-17(12-7-9-13(26-2)10-8-12)22-23-19(24)27-11-16(25)21-18-20-14-5-3-4-6-15(14)28-18/h3-10H,11H2,1-2H3,(H,20,21,25)
InChIKeyPYSKJATUHYOBIU-UHFFFAOYSA-N
XLogP3.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2196287) is N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PYSKJATUHYOBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-24-17(12-7-9-13(26-2)10-8-12)22-23-19(24)27-11-16(25)21-18-20-14-5-3-4-6-15(14)28-18/h3-10H,11H2,1-2H3,(H,20,21,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2196287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).