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

C13H8ClN5S3 — CID 133425535

IUPAC3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCc1cccc(Nc2nnc(Sc3snc(Cl)c3C#N)s2)c1
InChIInChI=1S/C13H8ClN5S3/c1-7-3-2-4-8(5-7)16-12-17-18-13(21-12)20-11-9(6-15)10(14)19-22-11/h2-5H,1H3,(H,16,17)
InChIKeyIWVDKELKLBPUNZ-UHFFFAOYSA-N
MW365.90 g/mol
LogP4.72
Rot. Bonds4

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

3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 133425535) has the molecular formula C13H8ClN5S3 and a molecular weight of 365.90 g/mol. Its IUPAC name is 3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
PubChem CID133425535
Molecular FormulaC13H8ClN5S3
Molecular Weight365.90 g/mol
Exact Mass364.96
IUPAC Name3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCc1cccc(Nc2nnc(Sc3snc(Cl)c3C#N)s2)c1
InChIInChI=1S/C13H8ClN5S3/c1-7-3-2-4-8(5-7)16-12-17-18-13(21-12)20-11-9(6-15)10(14)19-22-11/h2-5H,1H3,(H,16,17)
InChIKeyIWVDKELKLBPUNZ-UHFFFAOYSA-N
XLogP4.72
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-5-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133425500
6-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133416076
5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 133425536
4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396470
3-chloro-5-(3-methylphenyl)-1,2-thiazole-4-carbonitrile
CID 10988209
5-(2-aminoethylsulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 94695298
N-(2-chloro-3-pyridinyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4851382
4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 7503610
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 17404724
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855
3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile
CID 94698040

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile (CID 133425535) is 3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile is Cc1cccc(Nc2nnc(Sc3snc(Cl)c3C#N)s2)c1.
What is the InChIKey of 3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is IWVDKELKLBPUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5S3/c1-7-3-2-4-8(5-7)16-12-17-18-13(21-12)20-11-9(6-15)10(14)19-22-11/h2-5H,1H3,(H,16,17).
What are the key properties of 3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 365.90 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133425535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).