dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate

C22H23N3O7S2 — CID 166066770

IUPACdimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H23N3O7S2/c1-30-16-8-4-14(5-9-16)19(18(20(26)31-2)21(27)32-3)24-15-6-10-17(11-7-15)34(28,29)25-22-23-12-13-33-22/h4-13,18-19,24H,1-3H3,(H,23,25)
InChIKeyXNHNKKYSJJHXKS-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.07
Rot. Bonds10

About dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate

dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate (PubChem CID 166066770) has the molecular formula C22H23N3O7S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
PubChem CID166066770
Molecular FormulaC22H23N3O7S2
Molecular Weight505.57 g/mol
Exact Mass505.10
IUPAC Namedimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H23N3O7S2/c1-30-16-8-4-14(5-9-16)19(18(20(26)31-2)21(27)32-3)24-15-6-10-17(11-7-15)34(28,29)25-22-23-12-13-33-22/h4-13,18-19,24H,1-3H3,(H,23,25)
InChIKeyXNHNKKYSJJHXKS-UHFFFAOYSA-N
XLogP3.07
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid
CID 175344859
diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166066769
diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166453765
2-(6-methoxynaphthalen-2-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 54612936
2-(4-methoxyphenyl)-2-sulfanylidene-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25048712
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 93486819
4-(4-methoxyphenyl)-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 108796477
2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 5171518
2-(4-propan-2-ylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1015546
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
2-(3-methoxyphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 43910258
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25048506

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate (CID 166066770) is dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate is COC(=O)C(C(=O)OC)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OC)cc1.
What is the InChIKey of dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
The InChIKey is XNHNKKYSJJHXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S2/c1-30-16-8-4-14(5-9-16)19(18(20(26)31-2)21(27)32-3)24-15-6-10-17(11-7-15)34(28,29)25-22-23-12-13-33-22/h4-13,18-19,24H,1-3H3,(H,23,25).
What are the key properties of dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate?
dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate has a molecular weight of 505.57 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate is sourced from PubChem (CID 166066770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).