7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one

C20H16ClN3O3S — CID 24578370

IUPAC7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
SMILESCOc1ccc(-c2nc(Cn3cnc4cc(Cl)ccc4c3=O)cs2)cc1OC
InChIInChI=1S/C20H16ClN3O3S/c1-26-17-6-3-12(7-18(17)27-2)19-23-14(10-28-19)9-24-11-22-16-8-13(21)4-5-15(16)20(24)25/h3-8,10-11H,9H2,1-2H3
InChIKeyFMBPUXNOZMXEKU-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.24
Rot. Bonds5

About 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one

7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one (PubChem CID 24578370) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
PubChem CID24578370
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
SMILESCOc1ccc(-c2nc(Cn3cnc4cc(Cl)ccc4c3=O)cs2)cc1OC
InChIInChI=1S/C20H16ClN3O3S/c1-26-17-6-3-12(7-18(17)27-2)19-23-14(10-28-19)9-24-11-22-16-8-13(21)4-5-15(16)20(24)25/h3-8,10-11H,9H2,1-2H3
InChIKeyFMBPUXNOZMXEKU-UHFFFAOYSA-N
XLogP4.24
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one (CID 24578370) is 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one is COc1ccc(-c2nc(Cn3cnc4cc(Cl)ccc4c3=O)cs2)cc1OC.
What is the InChIKey of 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one?
The InChIKey is FMBPUXNOZMXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-26-17-6-3-12(7-18(17)27-2)19-23-14(10-28-19)9-24-11-22-16-8-13(21)4-5-15(16)20(24)25/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one?
7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one has a molecular weight of 413.89 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 24578370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).