(2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

C21H29N3O5S2 — CID 31290211

IUPAC(2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C
InChIInChI=1S/C21H29N3O5S2/c1-13-8-9-15(31(28,29)23(6)7)10-16(13)22-20(27)14(2)24-18(26)12-30-19(24)11-17(25)21(3,4)5/h8-11,14H,12H2,1-7H3,(H,22,27)/b19-11-/t14-/m1/s1
InChIKeyLZAZYTZNHWAZAC-AXLWCPOOSA-N
MW467.61 g/mol
LogP2.60
Rot. Bonds6

About (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

(2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (PubChem CID 31290211) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
PubChem CID31290211
Molecular FormulaC21H29N3O5S2
Molecular Weight467.61 g/mol
Exact Mass467.15
IUPAC Name(2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C
InChIInChI=1S/C21H29N3O5S2/c1-13-8-9-15(31(28,29)23(6)7)10-16(13)22-20(27)14(2)24-18(26)12-30-19(24)11-17(25)21(3,4)5/h8-11,14H,12H2,1-7H3,(H,22,27)/b19-11-/t14-/m1/s1
InChIKeyLZAZYTZNHWAZAC-AXLWCPOOSA-N
XLogP2.60
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 47088877
(2R)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 52501367
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(methylamino)propanamide
CID 60638627
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methylbutanamide
CID 61258908
(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 9391020
(2R)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanamide
CID 9389955
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylpentanamide
CID 75981195
2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 167781077
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 43036041
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825203
[(2R)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825202

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The IUPAC name of (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (CID 31290211) is (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.
What is the SMILES notation for (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The canonical SMILES for (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C.
What is the InChIKey of (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The InChIKey is LZAZYTZNHWAZAC-AXLWCPOOSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-13-8-9-15(31(28,29)23(6)7)10-16(13)22-20(27)14(2)24-18(26)12-30-19(24)11-17(25)21(3,4)5/h8-11,14H,12H2,1-7H3,(H,22,27)/b19-11-/t14-/m1/s1.
What are the key properties of (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
(2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide has a molecular weight of 467.61 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is sourced from PubChem (CID 31290211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).