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

C19H17N5O3S2 — CID 5308490

IUPAC2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(N)=O)cc1
InChIInChI=1S/C19H17N5O3S2/c1-27-13-8-6-12(7-9-13)24-17(21-22-18(24)28-11-16(20)25)10-23-14-4-2-3-5-15(14)29-19(23)26/h2-9H,10-11H2,1H3,(H2,20,25)
InChIKeyXIFQAWWBGAOVIF-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.28
Rot. Bonds7

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

2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5308490) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5308490
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(N)=O)cc1
InChIInChI=1S/C19H17N5O3S2/c1-27-13-8-6-12(7-9-13)24-17(21-22-18(24)28-11-16(20)25)10-23-14-4-2-3-5-15(14)29-19(23)26/h2-9H,10-11H2,1H3,(H2,20,25)
InChIKeyXIFQAWWBGAOVIF-UHFFFAOYSA-N
XLogP2.28
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5308490) is 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(N)=O)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XIFQAWWBGAOVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-27-13-8-6-12(7-9-13)24-17(21-22-18(24)28-11-16(20)25)10-23-14-4-2-3-5-15(14)29-19(23)26/h2-9H,10-11H2,1H3,(H2,20,25).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 427.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).