3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C14H13Cl2NO3S — CID 77006863

IUPAC3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2NO3S/c1-8-17(12(7-21-8)14(19)20)13(18)6-5-9-10(15)3-2-4-11(9)16/h2-6,8,12H,7H2,1H3,(H,19,20)
InChIKeyXIEDUROYXMVOQT-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.38
Rot. Bonds3

About 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006863) has the molecular formula C14H13Cl2NO3S and a molecular weight of 346.24 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006863
Molecular FormulaC14H13Cl2NO3S
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC Name3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2NO3S/c1-8-17(12(7-21-8)14(19)20)13(18)6-5-9-10(15)3-2-4-11(9)16/h2-6,8,12H,7H2,1H3,(H,19,20)
InChIKeyXIEDUROYXMVOQT-UHFFFAOYSA-N
XLogP3.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 77006863) is 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)C=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XIEDUROYXMVOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3S/c1-8-17(12(7-21-8)14(19)20)13(18)6-5-9-10(15)3-2-4-11(9)16/h2-6,8,12H,7H2,1H3,(H,19,20).
What are the key properties of 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 346.24 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).