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

C20H17N5O3S3 — CID 121029797

IUPACN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)cc1
InChIInChI=1S/C20H17N5O3S3/c1-2-28-13-9-7-12(8-10-13)21-16(26)11-29-20-25-24-19(31-20)23-17(27)18-22-14-5-3-4-6-15(14)30-18/h3-10H,2,11H2,1H3,(H,21,26)(H,23,24,27)
InChIKeyUAIZJVMCJDZBFO-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.53
Rot. Bonds8

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

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 121029797) has the molecular formula C20H17N5O3S3 and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID121029797
Molecular FormulaC20H17N5O3S3
Molecular Weight471.59 g/mol
Exact Mass471.05
IUPAC NameN-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)cc1
InChIInChI=1S/C20H17N5O3S3/c1-2-28-13-9-7-12(8-10-13)21-16(26)11-29-20-25-24-19(31-20)23-17(27)18-22-14-5-3-4-6-15(14)30-18/h3-10H,2,11H2,1H3,(H,21,26)(H,23,24,27)
InChIKeyUAIZJVMCJDZBFO-UHFFFAOYSA-N
XLogP4.53
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029834
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
CID 18553037
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2179524
N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029828
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306
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-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 3524636
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 23769335
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 7385368
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide
CID 44956537

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (CID 121029797) is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is CCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is UAIZJVMCJDZBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S3/c1-2-28-13-9-7-12(8-10-13)21-16(26)11-29-20-25-24-19(31-20)23-17(27)18-22-14-5-3-4-6-15(14)30-18/h3-10H,2,11H2,1H3,(H,21,26)(H,23,24,27).
What are the key properties of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 121029797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).