dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate

C19H23Cl2N3O5S — CID 40844387

IUPACdimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H23Cl2N3O5S/c1-28-18(26)15-11-30-17(19(27)29-2)24(15)16(25)10-22-5-7-23(8-6-22)12-3-4-13(20)14(21)9-12/h3-4,9,15,17H,5-8,10-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyICYMQAAJZXEEQM-WBVHZDCISA-N
MW476.38 g/mol
LogP1.73
Rot. Bonds5

About dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate

dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate (PubChem CID 40844387) has the molecular formula C19H23Cl2N3O5S and a molecular weight of 476.38 g/mol. Its IUPAC name is dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
PubChem CID40844387
Molecular FormulaC19H23Cl2N3O5S
Molecular Weight476.38 g/mol
Exact Mass475.07
IUPAC Namedimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H23Cl2N3O5S/c1-28-18(26)15-11-30-17(19(27)29-2)24(15)16(25)10-22-5-7-23(8-6-22)12-3-4-13(20)14(21)9-12/h3-4,9,15,17H,5-8,10-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyICYMQAAJZXEEQM-WBVHZDCISA-N
XLogP1.73
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 7100487
dimethyl 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 3610738
dimethyl 3-[(3,4-dichlorophenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 3280147
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
dimethyl (2R,4R)-3-[(4-chlorophenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 1476484
dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate
CID 7032983
methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75671920
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22198819
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 22198769
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22198786

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate (CID 40844387) is dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate is COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The InChIKey is ICYMQAAJZXEEQM-WBVHZDCISA-N. The full InChI is InChI=1S/C19H23Cl2N3O5S/c1-28-18(26)15-11-30-17(19(27)29-2)24(15)16(25)10-22-5-7-23(8-6-22)12-3-4-13(20)14(21)9-12/h3-4,9,15,17H,5-8,10-11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate has a molecular weight of 476.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-3-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate is sourced from PubChem (CID 40844387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).