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

C17H18ClN3OS — CID 154700574

IUPAC6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C17H18ClN3OS/c1-2-3-4-5-16-20-13(10-23-16)9-21-11-19-15-7-6-12(18)8-14(15)17(21)22/h6-8,10-11H,2-5,9H2,1H3
InChIKeyNHLFNYUFUYOOKX-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.29
Rot. Bonds6

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

6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (PubChem CID 154700574) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
PubChem CID154700574
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
SMILESCCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIInChI=1S/C17H18ClN3OS/c1-2-3-4-5-16-20-13(10-23-16)9-21-11-19-15-7-6-12(18)8-14(15)17(21)22/h6-8,10-11H,2-5,9H2,1H3
InChIKeyNHLFNYUFUYOOKX-UHFFFAOYSA-N
XLogP4.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.29
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-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one (CID 154700574) is 6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is CCCCCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1.
What is the InChIKey of 6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
The InChIKey is NHLFNYUFUYOOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-2-3-4-5-16-20-13(10-23-16)9-21-11-19-15-7-6-12(18)8-14(15)17(21)22/h6-8,10-11H,2-5,9H2,1H3.
What are the key properties of 6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one?
6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one has a molecular weight of 347.87 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 154700574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).