2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide

C20H21ClN2O6S — CID 26833614

IUPAC2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)cc1OC
InChIInChI=1S/C20H21ClN2O6S/c1-12-11-30(26,27)23(20(12)25)14-5-6-15(16(21)9-14)19(24)22-10-13-4-7-17(28-2)18(8-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyYNCOCQVAEKVNER-LBPRGKRZSA-N
MW452.92 g/mol
LogP2.60
Rot. Bonds6

About 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide (PubChem CID 26833614) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
PubChem CID26833614
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)cc1OC
InChIInChI=1S/C20H21ClN2O6S/c1-12-11-30(26,27)23(20(12)25)14-5-6-15(16(21)9-14)19(24)22-10-13-4-7-17(28-2)18(8-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyYNCOCQVAEKVNER-LBPRGKRZSA-N
XLogP2.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997051
2-chloro-N-[(4-methoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26833586
2-chloro-N-[(4-fluorophenyl)methyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997032
2-chloro-N-(5-chloro-2-methoxyphenyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007281
2-chloro-N-[(2-fluorophenyl)methyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997031
2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide
CID 26833635
2-chloro-N-(3,4-dimethylphenyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997077
N-[(4-chlorophenyl)methyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26824193
N-[(4-chlorophenyl)methyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996629
2-chloro-N-(4-chloro-2-methylphenyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007276
2-chloro-N-(5-methyl-1,2-oxazol-3-yl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007345
2-chloro-N-(2,3-dimethylphenyl)-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26833661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide (CID 26833614) is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide is COc1ccc(CNC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide?
The InChIKey is YNCOCQVAEKVNER-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-12-11-30(26,27)23(20(12)25)14-5-6-15(16(21)9-14)19(24)22-10-13-4-7-17(28-2)18(8-13)29-3/h4-9,12H,10-11H2,1-3H3,(H,22,24)/t12-/m0/s1.
What are the key properties of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide?
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide has a molecular weight of 452.92 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide is sourced from PubChem (CID 26833614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).