3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one

C16H16ClN3OS — CID 39533725

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one
SMILESCC(C)(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C16H16ClN3OS/c1-16(2,3)15-19-11(8-22-15)7-20-9-18-13-5-4-10(17)6-12(13)14(20)21/h4-6,8-9H,7H2,1-3H3
InChIKeyFGNPKMRRBOIDGA-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.85
Rot. Bonds2

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one

3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one (PubChem CID 39533725) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one
PubChem CID39533725
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one
SMILESCC(C)(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C16H16ClN3OS/c1-16(2,3)15-19-11(8-22-15)7-20-9-18-13-5-4-10(17)6-12(13)14(20)21/h4-6,8-9H,7H2,1-3H3
InChIKeyFGNPKMRRBOIDGA-UHFFFAOYSA-N
XLogP3.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one (CID 39533725) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one is CC(C)(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one?
The InChIKey is FGNPKMRRBOIDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-16(2,3)15-19-11(8-22-15)7-20-9-18-13-5-4-10(17)6-12(13)14(20)21/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one has a molecular weight of 333.84 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-chloroquinazolin-4-one is sourced from PubChem (CID 39533725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).