6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid

C17H18N4O2S2 — CID 69201511

IUPAC6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid
SMILESO=CO.c1ccc(CSc2nc3sccn3c2C2=NCCCN2)cc1
InChIInChI=1S/C16H16N4S2.CH2O2/c1-2-5-12(6-3-1)11-22-15-13(14-17-7-4-8-18-14)20-9-10-21-16(20)19-15;2-1-3/h1-3,5-6,9-10H,4,7-8,11H2,(H,17,18);1H,(H,2,3)
InChIKeyYSDKFIGKMJFVIX-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.13
Rot. Bonds4

About 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid

6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid (PubChem CID 69201511) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid.

Molecular Properties

Compound Name6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid
PubChem CID69201511
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC Name6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid
SMILESO=CO.c1ccc(CSc2nc3sccn3c2C2=NCCCN2)cc1
InChIInChI=1S/C16H16N4S2.CH2O2/c1-2-5-12(6-3-1)11-22-15-13(14-17-7-4-8-18-14)20-9-10-21-16(20)19-15;2-1-3/h1-3,5-6,9-10H,4,7-8,11H2,(H,17,18);1H,(H,2,3)
InChIKeyYSDKFIGKMJFVIX-UHFFFAOYSA-N
XLogP3.13
TPSA78.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid?
The IUPAC name of 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid (CID 69201511) is 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid.
What is the SMILES notation for 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid?
The canonical SMILES for 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid is O=CO.c1ccc(CSc2nc3sccn3c2C2=NCCCN2)cc1.
What is the InChIKey of 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid?
The InChIKey is YSDKFIGKMJFVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S2.CH2O2/c1-2-5-12(6-3-1)11-22-15-13(14-17-7-4-8-18-14)20-9-10-21-16(20)19-15;2-1-3/h1-3,5-6,9-10H,4,7-8,11H2,(H,17,18);1H,(H,2,3).
What are the key properties of 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid?
6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid has a molecular weight of 374.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole;formic acid is sourced from PubChem (CID 69201511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).