N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide

C20H17N5O2S3 — CID 121029834

IUPACN-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)cc1C
InChIInChI=1S/C20H17N5O2S3/c1-11-7-8-13(9-12(11)2)21-16(26)10-28-20-25-24-19(30-20)23-17(27)18-22-14-5-3-4-6-15(14)29-18/h3-9H,10H2,1-2H3,(H,21,26)(H,23,24,27)
InChIKeyWQLAHBMZACLUQM-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.75
Rot. Bonds6

About N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide

N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 121029834) has the molecular formula C20H17N5O2S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID121029834
Molecular FormulaC20H17N5O2S3
Molecular Weight455.59 g/mol
Exact Mass455.05
IUPAC NameN-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)cc1C
InChIInChI=1S/C20H17N5O2S3/c1-11-7-8-13(9-12(11)2)21-16(26)10-28-20-25-24-19(30-20)23-17(27)18-22-14-5-3-4-6-15(14)29-18/h3-9H,10H2,1-2H3,(H,21,26)(H,23,24,27)
InChIKeyWQLAHBMZACLUQM-UHFFFAOYSA-N
XLogP4.75
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029797
N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029828
N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029798
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 56766158
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969674
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833665
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
N-[5-(3-methylbutylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029761
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 40833169
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24569937

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (CID 121029834) is N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)cc1C.
What is the InChIKey of N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is WQLAHBMZACLUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S3/c1-11-7-8-13(9-12(11)2)21-16(26)10-28-20-25-24-19(30-20)23-17(27)18-22-14-5-3-4-6-15(14)29-18/h3-9H,10H2,1-2H3,(H,21,26)(H,23,24,27).
What are the key properties of N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 455.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 121029834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).