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

C21H21N5O2S2 — CID 2196101

IUPACN-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N5O2S2/c1-3-26-18(12-14-8-10-15(28-2)11-9-14)24-25-21(26)29-13-19(27)23-20-22-16-6-4-5-7-17(16)30-20/h4-11H,3,12-13H2,1-2H3,(H,22,23,27)
InChIKeyDBYRVQRAKUJDFI-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.24
Rot. Bonds8

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

N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2196101) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2196101
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H21N5O2S2/c1-3-26-18(12-14-8-10-15(28-2)11-9-14)24-25-21(26)29-13-19(27)23-20-22-16-6-4-5-7-17(16)30-20/h4-11H,3,12-13H2,1-2H3,(H,22,23,27)
InChIKeyDBYRVQRAKUJDFI-UHFFFAOYSA-N
XLogP4.24
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.24
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-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2196101) is N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DBYRVQRAKUJDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-3-26-18(12-14-8-10-15(28-2)11-9-14)24-25-21(26)29-13-19(27)23-20-22-16-6-4-5-7-17(16)30-20/h4-11H,3,12-13H2,1-2H3,(H,22,23,27).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.57 g/mol, XLogP of 4.24, 8 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-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2196101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).