2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one

C29H19N5O3S — CID 135951829

IUPAC2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c2c(-c3nc(-c4cc5c(ccc6ccccc65)oc4=O)cs3)c(Nc3ccccc3)nn12
InChIInChI=1S/C29H19N5O3S/c1-16-13-24(35)32-27-25(26(33-34(16)27)30-18-8-3-2-4-9-18)28-31-22(15-38-28)21-14-20-19-10-6-5-7-17(19)11-12-23(20)37-29(21)36/h2-15H,1H3,(H,30,33)(H,32,35)
InChIKeyQELRFFCBPHEAFP-UHFFFAOYSA-N
MW517.57 g/mol
LogP6.12
Rot. Bonds4

About 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one

2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 135951829) has the molecular formula C29H19N5O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID135951829
Molecular FormulaC29H19N5O3S
Molecular Weight517.57 g/mol
Exact Mass517.12
IUPAC Name2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c2c(-c3nc(-c4cc5c(ccc6ccccc65)oc4=O)cs3)c(Nc3ccccc3)nn12
InChIInChI=1S/C29H19N5O3S/c1-16-13-24(35)32-27-25(26(33-34(16)27)30-18-8-3-2-4-9-18)28-31-22(15-38-28)21-14-20-19-10-6-5-7-17(19)11-12-23(20)37-29(21)36/h2-15H,1H3,(H,30,33)(H,32,35)
InChIKeyQELRFFCBPHEAFP-UHFFFAOYSA-N
XLogP6.12
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 135951829) is 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is Cc1cc(=O)[nH]c2c(-c3nc(-c4cc5c(ccc6ccccc65)oc4=O)cs3)c(Nc3ccccc3)nn12.
What is the InChIKey of 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is QELRFFCBPHEAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N5O3S/c1-16-13-24(35)32-27-25(26(33-34(16)27)30-18-8-3-2-4-9-18)28-31-22(15-38-28)21-14-20-19-10-6-5-7-17(19)11-12-23(20)37-29(21)36/h2-15H,1H3,(H,30,33)(H,32,35).
What are the key properties of 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 517.57 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-methyl-3-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 135951829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).