2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid

C20H19N3O7S2 — CID 175344859

IUPAC2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid
SMILESCOc1ccc(C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H19N3O7S2/c1-30-14-6-2-12(3-7-14)17(16(18(24)25)19(26)27)22-13-4-8-15(9-5-13)32(28,29)23-20-21-10-11-31-20/h2-11,16-17,22H,1H3,(H,21,23)(H,24,25)(H,26,27)
InChIKeyZAYOCKASHZNOOG-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.89
Rot. Bonds10

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

2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid (PubChem CID 175344859) has the molecular formula C20H19N3O7S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid
PubChem CID175344859
Molecular FormulaC20H19N3O7S2
Molecular Weight477.52 g/mol
Exact Mass477.07
IUPAC Name2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid
SMILESCOc1ccc(C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H19N3O7S2/c1-30-14-6-2-12(3-7-14)17(16(18(24)25)19(26)27)22-13-4-8-15(9-5-13)32(28,29)23-20-21-10-11-31-20/h2-11,16-17,22H,1H3,(H,21,23)(H,24,25)(H,26,27)
InChIKeyZAYOCKASHZNOOG-UHFFFAOYSA-N
XLogP2.89
TPSA154.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166066770
diethyl 2-[(R)-phenyl-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166453765
diethyl 2-[(4-chlorophenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioate
CID 166066769
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-[(4-phenoxyphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43908583
N-[1-(4-methoxyphenyl)-3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]prop-1-en-2-yl]benzamide
CID 3114468
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid?
The IUPAC name of 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid (CID 175344859) is 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid is COc1ccc(C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid?
The InChIKey is ZAYOCKASHZNOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S2/c1-30-14-6-2-12(3-7-14)17(16(18(24)25)19(26)27)22-13-4-8-15(9-5-13)32(28,29)23-20-21-10-11-31-20/h2-11,16-17,22H,1H3,(H,21,23)(H,24,25)(H,26,27).
What are the key properties of 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid?
2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid has a molecular weight of 477.52 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]methyl]propanedioic acid is sourced from PubChem (CID 175344859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).