2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C26H26N4O5S3 — CID 100529906

IUPAC2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H26N4O5S3/c1-4-35-21-11-7-19(8-12-21)30(38(32,33)23-15-13-22(36-3)14-16-23)17-24(31)27-26-29-28-25(37-26)18-5-9-20(34-2)10-6-18/h5-16H,4,17H2,1-3H3,(H,27,29,31)
InChIKeyJSSBSJXQHHWSHR-UHFFFAOYSA-N
MW570.72 g/mol
LogP5.17
Rot. Bonds11

About 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100529906) has the molecular formula C26H26N4O5S3 and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID100529906
Molecular FormulaC26H26N4O5S3
Molecular Weight570.72 g/mol
Exact Mass570.11
IUPAC Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H26N4O5S3/c1-4-35-21-11-7-19(8-12-21)30(38(32,33)23-15-13-22(36-3)14-16-23)17-24(31)27-26-29-28-25(37-26)18-5-9-20(34-2)10-6-18/h5-16H,4,17H2,1-3H3,(H,27,29,31)
InChIKeyJSSBSJXQHHWSHR-UHFFFAOYSA-N
XLogP5.17
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100712995
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100758095
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100559440
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100695910
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3584895
N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100688020
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 2271131
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100526896
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891751
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100759342
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 100529906) is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is CCOc1ccc(N(CC(=O)Nc2nnc(-c3ccc(OC)cc3)s2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JSSBSJXQHHWSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S3/c1-4-35-21-11-7-19(8-12-21)30(38(32,33)23-15-13-22(36-3)14-16-23)17-24(31)27-26-29-28-25(37-26)18-5-9-20(34-2)10-6-18/h5-16H,4,17H2,1-3H3,(H,27,29,31).
What are the key properties of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 570.72 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100529906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).