3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid

C20H16ClN3O6S — CID 118065413

IUPAC3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1csc(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)c1Cl
InChIInChI=1S/C20H16ClN3O6S/c1-11-10-31-15(16(11)21)9-24-17(25)14(18(26)27)8-23(19(24)28)13-4-2-12(3-5-13)22-6-7-30-20(22)29/h2-5,8,10H,6-7,9H2,1H3,(H,26,27)
InChIKeyBRRNHRVZJCMSEJ-UHFFFAOYSA-N
MW461.88 g/mol
LogP2.73
Rot. Bonds5

About 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid

3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 118065413) has the molecular formula C20H16ClN3O6S and a molecular weight of 461.88 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid
PubChem CID118065413
Molecular FormulaC20H16ClN3O6S
Molecular Weight461.88 g/mol
Exact Mass461.04
IUPAC Name3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1csc(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)c1Cl
InChIInChI=1S/C20H16ClN3O6S/c1-11-10-31-15(16(11)21)9-24-17(25)14(18(26)27)8-23(19(24)28)13-4-2-12(3-5-13)22-6-7-30-20(22)29/h2-5,8,10H,6-7,9H2,1H3,(H,26,27)
InChIKeyBRRNHRVZJCMSEJ-UHFFFAOYSA-N
XLogP2.73
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide
CID 123427687
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069994
3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091926
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile
CID 118064614
ethyl 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118064736
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118092091
(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid
CID 115342398
[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl] 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylate
CID 71891840
3-ethyl-1-[4-[methoxycarbonyl(methyl)amino]phenyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118064110
ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
CID 118064848
2-(4-methylphenoxy)-N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]acetamide
CID 110363436
N,N-diethyl-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 52587818

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid (CID 118065413) is 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid is Cc1csc(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)c1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is BRRNHRVZJCMSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6S/c1-11-10-31-15(16(11)21)9-24-17(25)14(18(26)27)8-23(19(24)28)13-4-2-12(3-5-13)22-6-7-30-20(22)29/h2-5,8,10H,6-7,9H2,1H3,(H,26,27).
What are the key properties of 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid?
3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 461.88 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylthiophen-2-yl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118065413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).