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

C20H19N5O3S2 — CID 5307258

IUPACN-(2-methoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C20H19N5O3S2/c1-24-17(11-25-14-8-4-6-10-16(14)30-20(25)27)22-23-19(24)29-12-18(26)21-13-7-3-5-9-15(13)28-2/h3-10H,11-12H2,1-2H3,(H,21,26)
InChIKeyUCQQSMZLWLGUIR-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.98
Rot. Bonds7

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

N-(2-methoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5307258) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5307258
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC NameN-(2-methoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C20H19N5O3S2/c1-24-17(11-25-14-8-4-6-10-16(14)30-20(25)27)22-23-19(24)29-12-18(26)21-13-7-3-5-9-15(13)28-2/h3-10H,11-12H2,1-2H3,(H,21,26)
InChIKeyUCQQSMZLWLGUIR-UHFFFAOYSA-N
XLogP2.98
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5307258) is N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UCQQSMZLWLGUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-24-17(11-25-14-8-4-6-10-16(14)30-20(25)27)22-23-19(24)29-12-18(26)21-13-7-3-5-9-15(13)28-2/h3-10H,11-12H2,1-2H3,(H,21,26).
What are the key properties of N-(2-methoxyphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-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 441.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-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 5307258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).