1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid

C17H15Cl2N3O4S — CID 23740363

IUPAC1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1nc(CC(=O)N2CCCC2C(=O)O)cs1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15Cl2N3O4S/c18-10-4-9(5-11(19)6-10)15(24)21-17-20-12(8-27-17)7-14(23)22-3-1-2-13(22)16(25)26/h4-6,8,13H,1-3,7H2,(H,25,26)(H,20,21,24)
InChIKeyXTAVWBYMRBMBRU-UHFFFAOYSA-N
MW428.30 g/mol
LogP3.32
Rot. Bonds5

About 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 23740363) has the molecular formula C17H15Cl2N3O4S and a molecular weight of 428.30 g/mol. Its IUPAC name is 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID23740363
Molecular FormulaC17H15Cl2N3O4S
Molecular Weight428.30 g/mol
Exact Mass427.02
IUPAC Name1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(Nc1nc(CC(=O)N2CCCC2C(=O)O)cs1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H15Cl2N3O4S/c18-10-4-9(5-11(19)6-10)15(24)21-17-20-12(8-27-17)7-14(23)22-3-1-2-13(22)16(25)26/h4-6,8,13H,1-3,7H2,(H,25,26)(H,20,21,24)
InChIKeyXTAVWBYMRBMBRU-UHFFFAOYSA-N
XLogP3.32
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 23740363) is 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid is O=C(Nc1nc(CC(=O)N2CCCC2C(=O)O)cs1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XTAVWBYMRBMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4S/c18-10-4-9(5-11(19)6-10)15(24)21-17-20-12(8-27-17)7-14(23)22-3-1-2-13(22)16(25)26/h4-6,8,13H,1-3,7H2,(H,25,26)(H,20,21,24).
What are the key properties of 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 428.30 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23740363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).