2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H16N6O2S — CID 46935216

IUPAC2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(=O)n2[nH]c(Nc3ccccc3)c(C(=O)Nc3nc4ccccc4s3)c2n1
InChIInChI=1S/C21H16N6O2S/c1-12-11-16(28)27-19(22-12)17(18(26-27)23-13-7-3-2-4-8-13)20(29)25-21-24-14-9-5-6-10-15(14)30-21/h2-11,23,26H,1H3,(H,24,25,29)
InChIKeyGJPQWXSKUQIWLS-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.94
Rot. Bonds4

About 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 46935216) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID46935216
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(=O)n2[nH]c(Nc3ccccc3)c(C(=O)Nc3nc4ccccc4s3)c2n1
InChIInChI=1S/C21H16N6O2S/c1-12-11-16(28)27-19(22-12)17(18(26-27)23-13-7-3-2-4-8-13)20(29)25-21-24-14-9-5-6-10-15(14)30-21/h2-11,23,26H,1H3,(H,24,25,29)
InChIKeyGJPQWXSKUQIWLS-UHFFFAOYSA-N
XLogP3.94
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 16952689
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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 46935216) is 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(=O)n2[nH]c(Nc3ccccc3)c(C(=O)Nc3nc4ccccc4s3)c2n1.
What is the InChIKey of 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GJPQWXSKUQIWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c1-12-11-16(28)27-19(22-12)17(18(26-27)23-13-7-3-2-4-8-13)20(29)25-21-24-14-9-5-6-10-15(14)30-21/h2-11,23,26H,1H3,(H,24,25,29).
What are the key properties of 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 416.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(1,3-benzothiazol-2-yl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 46935216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).