3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile

C13H8ClN5OS3 — CID 133425500

IUPAC3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCOc1cccc(Nc2nnc(Sc3snc(Cl)c3C#N)s2)c1
InChIInChI=1S/C13H8ClN5OS3/c1-20-8-4-2-3-7(5-8)16-12-17-18-13(22-12)21-11-9(6-15)10(14)19-23-11/h2-5H,1H3,(H,16,17)
InChIKeyALGZRYYLZVYXTL-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.42
Rot. Bonds5

About 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 133425500) has the molecular formula C13H8ClN5OS3 and a molecular weight of 381.90 g/mol. Its IUPAC name is 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
PubChem CID133425500
Molecular FormulaC13H8ClN5OS3
Molecular Weight381.90 g/mol
Exact Mass380.96
IUPAC Name3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCOc1cccc(Nc2nnc(Sc3snc(Cl)c3C#N)s2)c1
InChIInChI=1S/C13H8ClN5OS3/c1-20-8-4-2-3-7(5-8)16-12-17-18-13(22-12)21-11-9(6-15)10(14)19-23-11/h2-5H,1H3,(H,16,17)
InChIKeyALGZRYYLZVYXTL-UHFFFAOYSA-N
XLogP4.42
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133425535
trans-(1S,3S)-3-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentane-1-carbonitrile
CID 124887292
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
N-(3-methoxyphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 17466081
5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 37135632
4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396470
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
5-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 56584890
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518851
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236234
propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7274771
N-(2,4-dichlorophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518912

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile (CID 133425500) is 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile is COc1cccc(Nc2nnc(Sc3snc(Cl)c3C#N)s2)c1.
What is the InChIKey of 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is ALGZRYYLZVYXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5OS3/c1-20-8-4-2-3-7(5-8)16-12-17-18-13(22-12)21-11-9(6-15)10(14)19-23-11/h2-5H,1H3,(H,16,17).
What are the key properties of 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 381.90 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133425500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).