5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile

C18H13N3OS2 — CID 134103620

IUPAC5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nsc1Nc1ccccc1
InChIInChI=1S/C18H13N3OS2/c19-11-15-17(20-14-9-5-2-6-10-14)24-21-18(15)23-12-16(22)13-7-3-1-4-8-13/h1-10,20H,12H2
InChIKeyDUZRCXIDMIFDIA-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.73
Rot. Bonds6

About 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile

5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 134103620) has the molecular formula C18H13N3OS2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID134103620
Molecular FormulaC18H13N3OS2
Molecular Weight351.46 g/mol
Exact Mass351.05
IUPAC Name5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nsc1Nc1ccccc1
InChIInChI=1S/C18H13N3OS2/c19-11-15-17(20-14-9-5-2-6-10-14)24-21-18(15)23-12-16(22)13-7-3-1-4-8-13/h1-10,20H,12H2
InChIKeyDUZRCXIDMIFDIA-UHFFFAOYSA-N
XLogP4.73
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
3-amino-5-anilino-1,2-thiazole-4-carbonitrile
CID 14171368
2-amino-4-ethyl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 780926
2-[[3-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-4-cyano-1,2-thiazol-5-yl]sulfanyl]-N-(3-acetamidophenyl)acetamide
CID 2961982
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-anilino-4-benzoyl-5-methylsulfanylthiophene-3-carbonitrile
CID 14241481
2-amino-4-cyclohex-3-en-1-yl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 4550693
5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
CID 16727907
2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6942584
2-anilino-4-[6-(5-anilino-2-benzoyl-4-cyanothiophen-3-yl)-2-pyridinyl]-5-benzoylthiophene-3-carbonitrile
CID 72696542
4,6-dimethyl-5-[(4-methylphenyl)diazenyl]-2-phenacylsulfanylpyridine-3-carbonitrile
CID 170908770
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-tert-butyl-4-phenylpyridine-3-carbonitrile
CID 3769407

Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile (CID 134103620) is 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile is N#Cc1c(SCC(=O)c2ccccc2)nsc1Nc1ccccc1.
What is the InChIKey of 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is DUZRCXIDMIFDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS2/c19-11-15-17(20-14-9-5-2-6-10-14)24-21-18(15)23-12-16(22)13-7-3-1-4-8-13/h1-10,20H,12H2.
What are the key properties of 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile?
5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 351.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3-phenacylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 134103620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).