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

C20H17N5O4S3 — CID 121029798

IUPACN-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)c(OC)c1
InChIInChI=1S/C20H17N5O4S3/c1-28-11-7-8-12(14(9-11)29-2)21-16(26)10-30-20-25-24-19(32-20)23-17(27)18-22-13-5-3-4-6-15(13)31-18/h3-9H,10H2,1-2H3,(H,21,26)(H,23,24,27)
InChIKeyMFTMETWJSSTRHO-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.15
Rot. Bonds8

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

N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 121029798) has the molecular formula C20H17N5O4S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID121029798
Molecular FormulaC20H17N5O4S3
Molecular Weight487.59 g/mol
Exact Mass487.04
IUPAC NameN-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)c(OC)c1
InChIInChI=1S/C20H17N5O4S3/c1-28-11-7-8-12(14(9-11)29-2)21-16(26)10-30-20-25-24-19(32-20)23-17(27)18-22-13-5-3-4-6-15(13)31-18/h3-9H,10H2,1-2H3,(H,21,26)(H,23,24,27)
InChIKeyMFTMETWJSSTRHO-UHFFFAOYSA-N
XLogP4.15
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2689529
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029797
N-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029834
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 26843604
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8674537
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 42448282
N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 56766158
N-[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029828
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
CID 40833039
N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 980224
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561095

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide (CID 121029798) is N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is COc1ccc(NC(=O)CSc2nnc(NC(=O)c3nc4ccccc4s3)s2)c(OC)c1.
What is the InChIKey of N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is MFTMETWJSSTRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S3/c1-28-11-7-8-12(14(9-11)29-2)21-16(26)10-30-20-25-24-19(32-20)23-17(27)18-22-13-5-3-4-6-15(13)31-18/h3-9H,10H2,1-2H3,(H,21,26)(H,23,24,27).
What are the key properties of N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 121029798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).