1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C15H12Cl2N2O3S — CID 119354490

IUPAC1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)C1
InChIInChI=1S/C15H12Cl2N2O3S/c16-10-2-1-8(5-11(10)17)13-18-12(7-23-13)14(20)19-4-3-9(6-19)15(21)22/h1-2,5,7,9H,3-4,6H2,(H,21,22)
InChIKeyKLBDYWOEMDVTMR-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.66
Rot. Bonds3

About 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354490) has the molecular formula C15H12Cl2N2O3S and a molecular weight of 371.25 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119354490
Molecular FormulaC15H12Cl2N2O3S
Molecular Weight371.25 g/mol
Exact Mass369.99
IUPAC Name1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)C1
InChIInChI=1S/C15H12Cl2N2O3S/c16-10-2-1-8(5-11(10)17)13-18-12(7-23-13)14(20)19-4-3-9(6-19)15(21)22/h1-2,5,7,9H,3-4,6H2,(H,21,22)
InChIKeyKLBDYWOEMDVTMR-UHFFFAOYSA-N
XLogP3.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 60600926
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703697
1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167775
1-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166630
[3-(1-aminoethyl)piperidin-1-yl]-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119592949
(3S)-1-[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119112072
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
(3R)-1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99623059
1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117917
5-methyl-1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117889

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119354490) is 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2csc(-c3ccc(Cl)c(Cl)c3)n2)C1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KLBDYWOEMDVTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3S/c16-10-2-1-8(5-11(10)17)13-18-12(7-23-13)14(20)19-4-3-9(6-19)15(21)22/h1-2,5,7,9H,3-4,6H2,(H,21,22).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 371.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).