dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

C21H16Cl2N2O5S2 — CID 3967707

IUPACdimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)cs2)c1
InChIInChI=1S/C21H16Cl2N2O5S2/c1-29-19(27)11-3-5-14(20(28)30-2)16(7-11)24-18(26)10-32-21-25-17(9-31-21)13-6-4-12(22)8-15(13)23/h3-9H,10H2,1-2H3,(H,24,26)
InChIKeyDPQULPCDRRKIND-UHFFFAOYSA-N
MW511.41 g/mol
LogP5.42
Rot. Bonds7

About dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 3967707) has the molecular formula C21H16Cl2N2O5S2 and a molecular weight of 511.41 g/mol. Its IUPAC name is dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID3967707
Molecular FormulaC21H16Cl2N2O5S2
Molecular Weight511.41 g/mol
Exact Mass509.99
IUPAC Namedimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)cs2)c1
InChIInChI=1S/C21H16Cl2N2O5S2/c1-29-19(27)11-3-5-14(20(28)30-2)16(7-11)24-18(26)10-32-21-25-17(9-31-21)13-6-4-12(22)8-15(13)23/h3-9H,10H2,1-2H3,(H,24,26)
InChIKeyDPQULPCDRRKIND-UHFFFAOYSA-N
XLogP5.42
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5137695
4-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 134065444
N-(2-bromophenyl)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3991551
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 4006854
dimethyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,4-dicarboxylate
CID 22388140
dimethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 4804810
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
N-(2,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5002916
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 4243160
methyl 2-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2533012
methyl 2-chloro-5-[[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3651660

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 3967707) is dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)cs2)c1.
What is the InChIKey of dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is DPQULPCDRRKIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5S2/c1-29-19(27)11-3-5-14(20(28)30-2)16(7-11)24-18(26)10-32-21-25-17(9-31-21)13-6-4-12(22)8-15(13)23/h3-9H,10H2,1-2H3,(H,24,26).
What are the key properties of dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 511.41 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3967707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).