2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C25H23N5O5S2 — CID 23887351

IUPAC2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccco4)n3-c3cc(OC)ccc3OC)sc2c1
InChIInChI=1S/C25H23N5O5S2/c1-4-34-16-7-9-17-21(13-16)37-24(26-17)27-22(31)14-36-25-29-28-23(20-6-5-11-35-20)30(25)18-12-15(32-2)8-10-19(18)33-3/h5-13H,4,14H2,1-3H3,(H,26,27,31)
InChIKeyPVUJYUQESUAPPR-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.28
Rot. Bonds10

About 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 23887351) has the molecular formula C25H23N5O5S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID23887351
Molecular FormulaC25H23N5O5S2
Molecular Weight537.62 g/mol
Exact Mass537.11
IUPAC Name2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccco4)n3-c3cc(OC)ccc3OC)sc2c1
InChIInChI=1S/C25H23N5O5S2/c1-4-34-16-7-9-17-21(13-16)37-24(26-17)27-22(31)14-36-25-29-28-23(20-6-5-11-35-20)30(25)18-12-15(32-2)8-10-19(18)33-3/h5-13H,4,14H2,1-3H3,(H,26,27,31)
InChIKeyPVUJYUQESUAPPR-UHFFFAOYSA-N
XLogP5.28
TPSA113.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 23971278
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 23931404
2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(9-ethylcarbazol-3-yl)acetamide
CID 23744068
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 5064388
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895314
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374059
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3994330
N-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072545
2-[[4-(4-ethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 23831147
2-[[5-(furan-2-yl)-4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50961940
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18912946
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23831474

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 23887351) is 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccco4)n3-c3cc(OC)ccc3OC)sc2c1.
What is the InChIKey of 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is PVUJYUQESUAPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S2/c1-4-34-16-7-9-17-21(13-16)37-24(26-17)27-22(31)14-36-25-29-28-23(20-6-5-11-35-20)30(25)18-12-15(32-2)8-10-19(18)33-3/h5-13H,4,14H2,1-3H3,(H,26,27,31).
What are the key properties of 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 537.62 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 23887351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).