5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C20H16N4S2 — CID 15851085

IUPAC5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#CC1=C(N)Nc2c(sc(=S)n2Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H16N4S2/c21-11-15-16(14-9-5-2-6-10-14)17-19(23-18(15)22)24(20(25)26-17)12-13-7-3-1-4-8-13/h1-10,16,23H,12,22H2
InChIKeyJEZZGRDGHYVXKZ-UHFFFAOYSA-N
MW376.51 g/mol
LogP4.58
Rot. Bonds3

About 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 15851085) has the molecular formula C20H16N4S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID15851085
Molecular FormulaC20H16N4S2
Molecular Weight376.51 g/mol
Exact Mass376.08
IUPAC Name5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#CC1=C(N)Nc2c(sc(=S)n2Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H16N4S2/c21-11-15-16(14-9-5-2-6-10-14)17-19(23-18(15)22)24(20(25)26-17)12-13-7-3-1-4-8-13/h1-10,16,23H,12,22H2
InChIKeyJEZZGRDGHYVXKZ-UHFFFAOYSA-N
XLogP4.58
TPSA66.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 15851085) is 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is N#CC1=C(N)Nc2c(sc(=S)n2Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is JEZZGRDGHYVXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4S2/c21-11-15-16(14-9-5-2-6-10-14)17-19(23-18(15)22)24(20(25)26-17)12-13-7-3-1-4-8-13/h1-10,16,23H,12,22H2.
What are the key properties of 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 376.51 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-benzyl-7-phenyl-2-sulfanylidene-4,7-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 15851085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).