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

C24H19ClN6O2S2 — CID 23971278

IUPAC2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)sc2c1
InChIInChI=1S/C24H19ClN6O2S2/c1-2-33-16-7-8-18-20(13-16)35-23(27-18)28-21(32)14-34-24-30-29-22(15-9-11-26-12-10-15)31(24)19-6-4-3-5-17(19)25/h3-13H,2,14H2,1H3,(H,27,28,32)
InChIKeyVKWPZCCHHWJLLQ-UHFFFAOYSA-N
MW523.04 g/mol
LogP5.72
Rot. Bonds8

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

2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 23971278) has the molecular formula C24H19ClN6O2S2 and a molecular weight of 523.04 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID23971278
Molecular FormulaC24H19ClN6O2S2
Molecular Weight523.04 g/mol
Exact Mass522.07
IUPAC Name2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)sc2c1
InChIInChI=1S/C24H19ClN6O2S2/c1-2-33-16-7-8-18-20(13-16)35-23(27-18)28-21(32)14-34-24-30-29-22(15-9-11-26-12-10-15)31(24)19-6-4-3-5-17(19)25/h3-13H,2,14H2,1H3,(H,27,28,32)
InChIKeyVKWPZCCHHWJLLQ-UHFFFAOYSA-N
XLogP5.72
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23831159
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 23931404
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-(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
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[1-(4-methylphenyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3169054
4-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 88910072
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3994330
N-(3-chloro-2-methylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3818678
2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3189982
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 9323601
N-(1,3-benzothiazol-2-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43812907

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 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) is 2-[[4-(2-chlorophenyl)-5-pyridin-4-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-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)sc2c1.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VKWPZCCHHWJLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O2S2/c1-2-33-16-7-8-18-20(13-16)35-23(27-18)28-21(32)14-34-24-30-29-22(15-9-11-26-12-10-15)31(24)19-6-4-3-5-17(19)25/h3-13H,2,14H2,1H3,(H,27,28,32).
What are the key properties of 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 523.04 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 23971278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).