1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H19N5O2S2 — CID 2591560

IUPAC1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIInChI=1S/C25H19N5O2S2/c1-32-20-12-6-2-8-16(20)14-29-23(31)17-9-3-5-11-19(17)30-24(29)27-28-25(30)33-15-22-26-18-10-4-7-13-21(18)34-22/h2-13H,14-15H2,1H3
InChIKeyIQNSFTZMQVZFAR-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.00
Rot. Bonds6

About 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2591560) has the molecular formula C25H19N5O2S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2591560
Molecular FormulaC25H19N5O2S2
Molecular Weight485.59 g/mol
Exact Mass485.10
IUPAC Name1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIInChI=1S/C25H19N5O2S2/c1-32-20-12-6-2-8-16(20)14-29-23(31)17-9-3-5-11-19(17)30-24(29)27-28-25(30)33-15-22-26-18-10-4-7-13-21(18)34-22/h2-13H,14-15H2,1H3
InChIKeyIQNSFTZMQVZFAR-UHFFFAOYSA-N
XLogP5.00
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7981473
4-[(2-methoxyphenyl)methyl]-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35795612
4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2591729
4-[(2-methoxyphenyl)methyl]-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112786174
N-cyclopropyl-2-[[4-[(2-methoxyphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2591690
4-[(2-methoxyphenyl)methyl]-1-(oxan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42968416
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(2-methoxyphenyl)quinazolin-4-one
CID 4809800
1-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18197069
8-[(2-methoxyphenyl)methyl]-12-[(3-methylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770607
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 4802315
12-butylsulfanyl-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770780
12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770694

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2591560) is 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IQNSFTZMQVZFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S2/c1-32-20-12-6-2-8-16(20)14-29-23(31)17-9-3-5-11-19(17)30-24(29)27-28-25(30)33-15-22-26-18-10-4-7-13-21(18)34-22/h2-13H,14-15H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 485.59 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2591560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).