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

C17H18ClN3OS — CID 162650982

IUPAC6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCCCC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C17H18ClN3OS/c1-3-4-11(2)16-20-13(9-23-16)8-21-10-19-15-6-5-12(18)7-14(15)17(21)22/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyDGMIBAKELSLWNR-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.46
Rot. Bonds5

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

6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (PubChem CID 162650982) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
PubChem CID162650982
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCCCC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C17H18ClN3OS/c1-3-4-11(2)16-20-13(9-23-16)8-21-10-19-15-6-5-12(18)7-14(15)17(21)22/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyDGMIBAKELSLWNR-UHFFFAOYSA-N
XLogP4.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.46
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-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (CID 162650982) is 6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is CCCC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1.
What is the InChIKey of 6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The InChIKey is DGMIBAKELSLWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-3-4-11(2)16-20-13(9-23-16)8-21-10-19-15-6-5-12(18)7-14(15)17(21)22/h5-7,9-11H,3-4,8H2,1-2H3.
What are the key properties of 6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one has a molecular weight of 347.87 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-pentan-2-yl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 162650982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).