2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one

C23H17N3O2S2 — CID 4809800

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
InChIInChI=1S/C23H17N3O2S2/c1-28-19-12-6-5-11-18(19)26-22(27)15-8-2-3-9-16(15)25-23(26)29-14-21-24-17-10-4-7-13-20(17)30-21/h2-13H,14H2,1H3
InChIKeyQDTUQSZYHBBNON-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.30
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 4809800) has the molecular formula C23H17N3O2S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one
PubChem CID4809800
Molecular FormulaC23H17N3O2S2
Molecular Weight431.54 g/mol
Exact Mass431.08
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
InChIInChI=1S/C23H17N3O2S2/c1-28-19-12-6-5-11-18(19)26-22(27)15-8-2-3-9-16(15)25-23(26)29-14-21-24-17-10-4-7-13-20(17)30-21/h2-13H,14H2,1H3
InChIKeyQDTUQSZYHBBNON-UHFFFAOYSA-N
XLogP5.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 4802315
3-(2-methoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 3968928
2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2371958
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
CID 7428168
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 4814586
3-(2-methoxyphenyl)-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155418
ethyl N-[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7456479
N-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35657298
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
3-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 43047156
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one (CID 4809800) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one is COc1ccccc1-n1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is QDTUQSZYHBBNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S2/c1-28-19-12-6-5-11-18(19)26-22(27)15-8-2-3-9-16(15)25-23(26)29-14-21-24-17-10-4-7-13-20(17)30-21/h2-13H,14H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 431.54 g/mol, XLogP of 5.30, 5 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-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 4809800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).