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

C18H20ClN3OS — CID 154700564

IUPAC6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCCCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C18H20ClN3OS/c1-2-3-4-5-6-17-21-14(11-24-17)10-22-12-20-16-8-7-13(19)9-15(16)18(22)23/h7-9,11-12H,2-6,10H2,1H3
InChIKeyYNXMDRHVOXTCAK-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.68
Rot. Bonds7

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

6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (PubChem CID 154700564) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
PubChem CID154700564
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCCCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C18H20ClN3OS/c1-2-3-4-5-6-17-21-14(11-24-17)10-22-12-20-16-8-7-13(19)9-15(16)18(22)23/h7-9,11-12H,2-6,10H2,1H3
InChIKeyYNXMDRHVOXTCAK-UHFFFAOYSA-N
XLogP4.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (CID 154700564) is 6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is CCCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1.
What is the InChIKey of 6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The InChIKey is YNXMDRHVOXTCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-2-3-4-5-6-17-21-14(11-24-17)10-22-12-20-16-8-7-13(19)9-15(16)18(22)23/h7-9,11-12H,2-6,10H2,1H3.
What are the key properties of 6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one has a molecular weight of 361.90 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 154700564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).