2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide

C18H18ClN5O3S3 — CID 24519296

IUPAC2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Nc3cccc(Cl)c3C)s2)cc1S(N)(=O)=O
InChIInChI=1S/C18H18ClN5O3S3/c1-10-6-7-12(8-15(10)30(20,26)27)21-16(25)9-28-18-24-23-17(29-18)22-14-5-3-4-13(19)11(14)2/h3-8H,9H2,1-2H3,(H,21,25)(H,22,23)(H2,20,26,27)
InChIKeyJTMWZKJSXUBRPR-UHFFFAOYSA-N
MW484.03 g/mol
LogP3.93
Rot. Bonds7

About 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide

2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide (PubChem CID 24519296) has the molecular formula C18H18ClN5O3S3 and a molecular weight of 484.03 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
PubChem CID24519296
Molecular FormulaC18H18ClN5O3S3
Molecular Weight484.03 g/mol
Exact Mass483.03
IUPAC Name2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(Nc3cccc(Cl)c3C)s2)cc1S(N)(=O)=O
InChIInChI=1S/C18H18ClN5O3S3/c1-10-6-7-12(8-15(10)30(20,26)27)21-16(25)9-28-18-24-23-17(29-18)22-14-5-3-4-13(19)11(14)2/h3-8H,9H2,1-2H3,(H,21,25)(H,22,23)(H2,20,26,27)
InChIKeyJTMWZKJSXUBRPR-UHFFFAOYSA-N
XLogP3.93
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 27060775
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 55441508
N-(4-tert-butylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23987103
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 55317415
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1291133
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 7754049
N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23905429

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide (CID 24519296) is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(Nc3cccc(Cl)c3C)s2)cc1S(N)(=O)=O.
What is the InChIKey of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide?
The InChIKey is JTMWZKJSXUBRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S3/c1-10-6-7-12(8-15(10)30(20,26)27)21-16(25)9-28-18-24-23-17(29-18)22-14-5-3-4-13(19)11(14)2/h3-8H,9H2,1-2H3,(H,21,25)(H,22,23)(H2,20,26,27).
What are the key properties of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide?
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide has a molecular weight of 484.03 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 24519296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).