4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide

C23H18N6O3S — CID 155967587

IUPAC4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide
SMILESCc1ccc(Cn2ccs/c2=N/C(=O)c2cc(-c3ccco3)n3cnc(C(N)=O)c3n2)cc1
InChIInChI=1S/C23H18N6O3S/c1-14-4-6-15(7-5-14)12-28-8-10-33-23(28)27-22(31)16-11-17(18-3-2-9-32-18)29-13-25-19(20(24)30)21(29)26-16/h2-11,13H,12H2,1H3,(H2,24,30)/b27-23+
InChIKeyHFAWLBKUCGPHME-SLEBQGDGSA-N
MW458.50 g/mol
LogP3.05
Rot. Bonds5

About 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide

4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide (PubChem CID 155967587) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide.

Molecular Properties

Compound Name4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide
PubChem CID155967587
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide
SMILESCc1ccc(Cn2ccs/c2=N/C(=O)c2cc(-c3ccco3)n3cnc(C(N)=O)c3n2)cc1
InChIInChI=1S/C23H18N6O3S/c1-14-4-6-15(7-5-14)12-28-8-10-33-23(28)27-22(31)16-11-17(18-3-2-9-32-18)29-13-25-19(20(24)30)21(29)26-16/h2-11,13H,12H2,1H3,(H2,24,30)/b27-23+
InChIKeyHFAWLBKUCGPHME-SLEBQGDGSA-N
XLogP3.05
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide?
The IUPAC name of 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide (CID 155967587) is 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide.
What is the SMILES notation for 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide?
The canonical SMILES for 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide is Cc1ccc(Cn2ccs/c2=N/C(=O)c2cc(-c3ccco3)n3cnc(C(N)=O)c3n2)cc1.
What is the InChIKey of 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide?
The InChIKey is HFAWLBKUCGPHME-SLEBQGDGSA-N. The full InChI is InChI=1S/C23H18N6O3S/c1-14-4-6-15(7-5-14)12-28-8-10-33-23(28)27-22(31)16-11-17(18-3-2-9-32-18)29-13-25-19(20(24)30)21(29)26-16/h2-11,13H,12H2,1H3,(H2,24,30)/b27-23+.
What are the key properties of 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide?
4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide has a molecular weight of 458.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]imidazo[1,5-a]pyrimidine-2,8-dicarboxamide is sourced from PubChem (CID 155967587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).