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

C21H21N5O3S2 — CID 5307750

IUPACN-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1
InChIInChI=1S/C21H21N5O3S2/c1-3-29-15-10-8-14(9-11-15)22-19(27)13-30-20-24-23-18(25(20)2)12-26-16-6-4-5-7-17(16)31-21(26)28/h4-11H,3,12-13H2,1-2H3,(H,22,27)
InChIKeyJLDKKPBPEFLXQV-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.37
Rot. Bonds8

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

N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5307750) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5307750
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC NameN-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1
InChIInChI=1S/C21H21N5O3S2/c1-3-29-15-10-8-14(9-11-15)22-19(27)13-30-20-24-23-18(25(20)2)12-26-16-6-4-5-7-17(16)31-21(26)28/h4-11H,3,12-13H2,1-2H3,(H,22,27)
InChIKeyJLDKKPBPEFLXQV-UHFFFAOYSA-N
XLogP3.37
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5307750) is N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JLDKKPBPEFLXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-3-29-15-10-8-14(9-11-15)22-19(27)13-30-20-24-23-18(25(20)2)12-26-16-6-4-5-7-17(16)31-21(26)28/h4-11H,3,12-13H2,1-2H3,(H,22,27).
What are the key properties of N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.57 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5307750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).