2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H23N3O5S2 — CID 175263794

IUPAC2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)n(Cc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H23N3O5S2/c1-13(2)15-8-18(20(27)23-21-22-16(12-30-21)9-19(25)26)24(11-15)10-14-4-6-17(7-5-14)31(3,28)29/h4-8,11-13H,9-10H2,1-3H3,(H,25,26)(H,22,23,27)
InChIKeyLRXKUGYPKVAXTJ-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.40
Rot. Bonds8

About 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 175263794) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID175263794
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)n(Cc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H23N3O5S2/c1-13(2)15-8-18(20(27)23-21-22-16(12-30-21)9-19(25)26)24(11-15)10-14-4-6-17(7-5-14)31(3,28)29/h4-8,11-13H,9-10H2,1-3H3,(H,25,26)(H,22,23,27)
InChIKeyLRXKUGYPKVAXTJ-UHFFFAOYSA-N
XLogP3.40
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87546649
2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87420004
ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87418885
2-[5-chloro-2-[[1-[(4-chlorophenyl)methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87418819
2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid
CID 88576547
2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242168
N-(2-methylpropyl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
CID 30942320
2-[2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 60708471
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-[2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 102810057
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455
2-[2-[(3-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 63194252

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 175263794) is 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)c1cc(C(=O)Nc2nc(CC(=O)O)cs2)n(Cc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LRXKUGYPKVAXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-13(2)15-8-18(20(27)23-21-22-16(12-30-21)9-19(25)26)24(11-15)10-14-4-6-17(7-5-14)31(3,28)29/h4-8,11-13H,9-10H2,1-3H3,(H,25,26)(H,22,23,27).
What are the key properties of 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 461.57 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 175263794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).