3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid

C23H19N3O6S — CID 118091887

IUPAC3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOc1cccc2c1CCC2n1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)sc(=O)n3C)c1=O
InChIInChI=1S/C23H19N3O6S/c1-24-17-8-6-12(10-19(17)33-23(24)31)25-11-15(21(28)29)20(27)26(22(25)30)16-9-7-14-13(16)4-3-5-18(14)32-2/h3-6,8,10-11,16H,7,9H2,1-2H3,(H,28,29)
InChIKeyWDRZYWSZVQQDOS-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.15
Rot. Bonds4

About 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid

3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118091887) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118091887
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOc1cccc2c1CCC2n1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)sc(=O)n3C)c1=O
InChIInChI=1S/C23H19N3O6S/c1-24-17-8-6-12(10-19(17)33-23(24)31)25-11-15(21(28)29)20(27)26(22(25)30)16-9-7-14-13(16)4-3-5-18(14)32-2/h3-6,8,10-11,16H,7,9H2,1-2H3,(H,28,29)
InChIKeyWDRZYWSZVQQDOS-UHFFFAOYSA-N
XLogP2.15
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid with MolForge

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Related Compounds

1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile
CID 118070241
2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid
CID 118069654
3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 122658744
1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 118091938
1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 123505662
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 90013982
[3-(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 121248531
ethyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
CID 118091969
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide
CID 118070256
methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate
CID 90017213
1-(2-methoxyphenyl)-3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)urea
CID 100536950
5-(methylamino)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-2,4-dione
CID 123351776

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 118091887) is 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid is COc1cccc2c1CCC2n1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)sc(=O)n3C)c1=O.
What is the InChIKey of 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is WDRZYWSZVQQDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-24-17-8-6-12(10-19(17)33-23(24)31)25-11-15(21(28)29)20(27)26(22(25)30)16-9-7-14-13(16)4-3-5-18(14)32-2/h3-6,8,10-11,16H,7,9H2,1-2H3,(H,28,29).
What are the key properties of 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 465.49 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118091887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).