4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide

C19H19ClN2O5S — CID 42348733

IUPAC4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C(C)(C)CS3(=O)=O)c2)cc1
InChIInChI=1S/C19H19ClN2O5S/c1-19(2)11-28(25,26)22(18(19)24)16-10-12(4-9-15(16)20)17(23)21-13-5-7-14(27-3)8-6-13/h4-10H,11H2,1-3H3,(H,21,23)
InChIKeyPFLFPNNVFVQDAI-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.30
Rot. Bonds4

About 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide

4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide (PubChem CID 42348733) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide
PubChem CID42348733
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C(C)(C)CS3(=O)=O)c2)cc1
InChIInChI=1S/C19H19ClN2O5S/c1-19(2)11-28(25,26)22(18(19)24)16-10-12(4-9-15(16)20)17(23)21-13-5-7-14(27-3)8-6-13/h4-10H,11H2,1-3H3,(H,21,23)
InChIKeyPFLFPNNVFVQDAI-UHFFFAOYSA-N
XLogP3.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(2,4-dimethylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 42348615
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethylphenyl)benzamide
CID 42348637
4-chloro-N-[(4-chlorophenyl)methyl]-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 42348310
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide
CID 42348649
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 46307002
4-chloro-N-(4-methoxyphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042234
4-chloro-N-[4-(4-methoxyanilino)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 18292701
N-(4-bromophenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997302
N-(4-acetylphenyl)-4-chloro-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 46307062
N-(3,4-dimethylphenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996826
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411
N-(2,6-dichlorophenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007488

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide (CID 42348733) is 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(Cl)c(N3C(=O)C(C)(C)CS3(=O)=O)c2)cc1.
What is the InChIKey of 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide?
The InChIKey is PFLFPNNVFVQDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-19(2)11-28(25,26)22(18(19)24)16-10-12(4-9-15(16)20)17(23)21-13-5-7-14(27-3)8-6-13/h4-10H,11H2,1-3H3,(H,21,23).
What are the key properties of 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide?
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide has a molecular weight of 422.89 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 42348733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).