2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one

C20H19N3O2S2 — CID 2371958

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
SMILESCOC[C@@H](C)n1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
InChIInChI=1S/C20H19N3O2S2/c1-13(11-25-2)23-19(24)14-7-3-4-8-15(14)22-20(23)26-12-18-21-16-9-5-6-10-17(16)27-18/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
InChIKeySPEMICFOMZEXRP-CYBMUJFWSA-N
MW397.53 g/mol
LogP4.51
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one (PubChem CID 2371958) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
PubChem CID2371958
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
SMILESCOC[C@@H](C)n1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
InChIInChI=1S/C20H19N3O2S2/c1-13(11-25-2)23-19(24)14-7-3-4-8-15(14)22-20(23)26-12-18-21-16-9-5-6-10-17(16)27-18/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
InChIKeySPEMICFOMZEXRP-CYBMUJFWSA-N
XLogP4.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
CID 7428168
2-[(4-chlorophenyl)methylsulfanyl]-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2521731
2-[(2-fluorophenyl)methylsulfanyl]-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 42964052
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one
CID 4809800
3-[(2S)-1-methoxypropan-2-yl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2110657
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 4802315
3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5035185
N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 43061137
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087998
N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2521772

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one (CID 2371958) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one is COC[C@@H](C)n1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one?
The InChIKey is SPEMICFOMZEXRP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-13(11-25-2)23-19(24)14-7-3-4-8-15(14)22-20(23)26-12-18-21-16-9-5-6-10-17(16)27-18/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one has a molecular weight of 397.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one is sourced from PubChem (CID 2371958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).