1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C29H26ClN3O5S2 — CID 59655971

IUPAC1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCCc1ccc(-c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4C(=O)O)cc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN3O5S2/c1-2-18-5-7-20(8-6-18)26-25(19-9-13-22(30)14-10-19)31-29(39-26)32-27(34)21-11-15-23(16-12-21)40(37,38)33-17-3-4-24(33)28(35)36/h5-16,24H,2-4,17H2,1H3,(H,35,36)(H,31,32,34)
InChIKeyQILVTHVZKUECAE-UHFFFAOYSA-N
MW596.13 g/mol
LogP6.18
Rot. Bonds8

About 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 59655971) has the molecular formula C29H26ClN3O5S2 and a molecular weight of 596.13 g/mol. Its IUPAC name is 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID59655971
Molecular FormulaC29H26ClN3O5S2
Molecular Weight596.13 g/mol
Exact Mass595.10
IUPAC Name1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCCc1ccc(-c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4C(=O)O)cc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H26ClN3O5S2/c1-2-18-5-7-20(8-6-18)26-25(19-9-13-22(30)14-10-19)31-29(39-26)32-27(34)21-11-15-23(16-12-21)40(37,38)33-17-3-4-24(33)28(35)36/h5-16,24H,2-4,17H2,1H3,(H,35,36)(H,31,32,34)
InChIKeyQILVTHVZKUECAE-UHFFFAOYSA-N
XLogP6.18
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.13
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 59655971) is 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is CCc1ccc(-c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4C(=O)O)cc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is QILVTHVZKUECAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5S2/c1-2-18-5-7-20(8-6-18)26-25(19-9-13-22(30)14-10-19)31-29(39-26)32-27(34)21-11-15-23(16-12-21)40(37,38)33-17-3-4-24(33)28(35)36/h5-16,24H,2-4,17H2,1H3,(H,35,36)(H,31,32,34).
What are the key properties of 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 596.13 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-chlorophenyl)-5-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59655971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).