benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

C20H18N4O2S — CID 24970438

IUPACbenzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCc1ccccc1)c1nc2ccc3ncn(C(C)C)c(=O)c3c2s1
InChIInChI=1S/C20H18N4O2S/c1-12(2)24-11-22-14-8-9-15-17(16(14)20(24)25)27-19(23-15)18(21)26-10-13-6-4-3-5-7-13/h3-9,11-12,21H,10H2,1-2H3/b21-18-
InChIKeyKMPXHOHRWCFMTC-UZYVYHOESA-N
MW378.46 g/mol
LogP4.13
Rot. Bonds4

About benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 24970438) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namebenzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID24970438
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Namebenzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCc1ccccc1)c1nc2ccc3ncn(C(C)C)c(=O)c3c2s1
InChIInChI=1S/C20H18N4O2S/c1-12(2)24-11-22-14-8-9-15-17(16(14)20(24)25)27-19(23-15)18(21)26-10-13-6-4-3-5-7-13/h3-9,11-12,21H,10H2,1-2H3/b21-18-
InChIKeyKMPXHOHRWCFMTC-UZYVYHOESA-N
XLogP4.13
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 24970438) is benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OCc1ccccc1)c1nc2ccc3ncn(C(C)C)c(=O)c3c2s1.
What is the InChIKey of benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is KMPXHOHRWCFMTC-UZYVYHOESA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12(2)24-11-22-14-8-9-15-17(16(14)20(24)25)27-19(23-15)18(21)26-10-13-6-4-3-5-7-13/h3-9,11-12,21H,10H2,1-2H3/b21-18-.
What are the key properties of benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 378.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-oxo-8-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 24970438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).