N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

C20H22ClN3O4S — CID 42343146

IUPACN-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCN(C)[C@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-23(2)18(14-6-8-16(21)9-7-14)13-22-20(26)15-4-3-5-17(12-15)24-19(25)10-11-29(24,27)28/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyXZLQMGCWQQNXCM-GOSISDBHSA-N
MW435.93 g/mol
LogP2.44
Rot. Bonds6

About N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 42343146) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID42343146
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCN(C)[C@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O4S/c1-23(2)18(14-6-8-16(21)9-7-14)13-22-20(26)15-4-3-5-17(12-15)24-19(25)10-11-29(24,27)28/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,26)/t18-/m1/s1
InChIKeyXZLQMGCWQQNXCM-GOSISDBHSA-N
XLogP2.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 110301921
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (CID 42343146) is N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is CN(C)[C@H](CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is XZLQMGCWQQNXCM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-23(2)18(14-6-8-16(21)9-7-14)13-22-20(26)15-4-3-5-17(12-15)24-19(25)10-11-29(24,27)28/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,26)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 435.93 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 42343146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).