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

C15H14ClN3OS — CID 38873230

IUPAC6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C15H14ClN3OS/c1-9(2)14-18-11(7-21-14)6-19-8-17-13-4-3-10(16)5-12(13)15(19)20/h3-5,7-9H,6H2,1-2H3
InChIKeyNWPNUSZJHHBEEI-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.68
Rot. Bonds3

About 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one

6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (PubChem CID 38873230) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
PubChem CID38873230
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C15H14ClN3OS/c1-9(2)14-18-11(7-21-14)6-19-8-17-13-4-3-10(16)5-12(13)15(19)20/h3-5,7-9H,6H2,1-2H3
InChIKeyNWPNUSZJHHBEEI-UHFFFAOYSA-N
XLogP3.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (CID 38873230) is 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is CC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1.
What is the InChIKey of 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The InChIKey is NWPNUSZJHHBEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-9(2)14-18-11(7-21-14)6-19-8-17-13-4-3-10(16)5-12(13)15(19)20/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one has a molecular weight of 319.82 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 38873230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).