4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione

C16H11NO2S2 — CID 21409062

IUPAC4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(-c2ccc3c(c2)OCO3)c(-c2ccccc2)s1
InChIInChI=1S/C16H11NO2S2/c20-16-17-14(15(21-16)10-4-2-1-3-5-10)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2,(H,17,20)
InChIKeySSXDSRGMFHKBKM-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.87
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione

4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione (PubChem CID 21409062) has the molecular formula C16H11NO2S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione
PubChem CID21409062
Molecular FormulaC16H11NO2S2
Molecular Weight313.40 g/mol
Exact Mass313.02
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(-c2ccc3c(c2)OCO3)c(-c2ccccc2)s1
InChIInChI=1S/C16H11NO2S2/c20-16-17-14(15(21-16)10-4-2-1-3-5-10)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2,(H,17,20)
InChIKeySSXDSRGMFHKBKM-UHFFFAOYSA-N
XLogP4.87
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-yl)-5-(3-chlorophenyl)-3H-1,3-oxazole-2-thione
CID 21408852
1,3-benzodioxole;1,1'-biphenyl
CID 161120601
4-(1,3-benzodioxol-5-yl)-2-phenylpyridine
CID 11623230
6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 801338
6-(1,3-benzodioxol-5-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6620959
(2R)-5-(1,3-benzodioxol-5-yl)-9-phenyl-8,10-diazatricyclo[5.4.0.02,11]undeca-3,5,7,9-tetraen-3-amine
CID 142047620
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
benzene;1,3-benzodioxole
CID 158998325
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione
CID 31196467
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
CID 5008569

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione (CID 21409062) is 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione is S=c1[nH]c(-c2ccc3c(c2)OCO3)c(-c2ccccc2)s1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione?
The InChIKey is SSXDSRGMFHKBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2S2/c20-16-17-14(15(21-16)10-4-2-1-3-5-10)11-6-7-12-13(8-11)19-9-18-12/h1-8H,9H2,(H,17,20).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione?
4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione has a molecular weight of 313.40 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 21409062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).