2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one

C22H21N3O2S2 — CID 38868239

IUPAC2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2csc(Cc3ccccc3)n2)n1CCCO
InChIInChI=1S/C22H21N3O2S2/c26-12-6-11-25-21(27)18-9-4-5-10-19(18)24-22(25)29-15-17-14-28-20(23-17)13-16-7-2-1-3-8-16/h1-5,7-10,14,26H,6,11-13,15H2
InChIKeyBIVXLUQSGSBBBG-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.12
Rot. Bonds8

About 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one

2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 38868239) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID38868239
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2csc(Cc3ccccc3)n2)n1CCCO
InChIInChI=1S/C22H21N3O2S2/c26-12-6-11-25-21(27)18-9-4-5-10-19(18)24-22(25)29-15-17-14-28-20(23-17)13-16-7-2-1-3-8-16/h1-5,7-10,14,26H,6,11-13,15H2
InChIKeyBIVXLUQSGSBBBG-UHFFFAOYSA-N
XLogP4.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
2-[4-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 16535530
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
3-(3-phenylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 24618720
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
2-[4-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 43071635
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
3-(3-hydroxypropyl)-2-(2-pyrazol-1-ylethylsulfanyl)quinazolin-4-one
CID 110902275
3-butyl-2-(4-hydroxybutylsulfanyl)quinazolin-4-one
CID 110931344
N-ethyl-N-[4-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31205969
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one (CID 38868239) is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2csc(Cc3ccccc3)n2)n1CCCO.
What is the InChIKey of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is BIVXLUQSGSBBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c26-12-6-11-25-21(27)18-9-4-5-10-19(18)24-22(25)29-15-17-14-28-20(23-17)13-16-7-2-1-3-8-16/h1-5,7-10,14,26H,6,11-13,15H2.
What are the key properties of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 423.56 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 38868239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).