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

C20H19N3OS2 — CID 7428168

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
SMILESCC[C@@H](C)n1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
InChIInChI=1S/C20H19N3OS2/c1-3-13(2)23-19(24)14-8-4-5-9-15(14)22-20(23)25-12-18-21-16-10-6-7-11-17(16)26-18/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyBAHIHVCMPHGTJL-CYBMUJFWSA-N
MW381.53 g/mol
LogP5.27
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one (PubChem CID 7428168) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
PubChem CID7428168
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
SMILESCC[C@@H](C)n1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
InChIInChI=1S/C20H19N3OS2/c1-3-13(2)23-19(24)14-8-4-5-9-15(14)22-20(23)25-12-18-21-16-10-6-7-11-17(16)26-18/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyBAHIHVCMPHGTJL-CYBMUJFWSA-N
XLogP5.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2371958
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one
CID 4809800
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42941116
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 4802315
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one (CID 7428168) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one is CC[C@@H](C)n1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one?
The InChIKey is BAHIHVCMPHGTJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-3-13(2)23-19(24)14-8-4-5-9-15(14)22-20(23)25-12-18-21-16-10-6-7-11-17(16)26-18/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one has a molecular weight of 381.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 7428168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).